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remove redundant files and recreate logs

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This commit is contained in:
Axel Kohlmeyer
2022-11-30 19:17:40 -05:00
parent b68e56e9be
commit 6966a0726b
13 changed files with 256 additions and 1680 deletions
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64
examples/PACKAGES/pod/Ta/coefficients.txt
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@ -1,33 +1,33 @@
POD_coefficients: 32
-4.4439260834102629616
4.2507763567856020614
-2.317636342785090342
-3.9221278262192456054
0.83911954670339206075
-0.79841441570191451493
0.26378938970293897004
-21.611635277298233859
-15.666049364763575014
-39.299445406813141801
8.1344752166107472391
-42.618961366919663192
2.83896703294615671
3.7860864488519161419
5.3302526403343213346
0.068459467263306622575
2.9641410566557153672
0.09319910027211224246
-0.18687411753164512307
-0.24053992106031887865
-0.16710194082955912021
0.53880267803306791663
0.022340163868396822888
-0.0016838382503112482927
0.024818836492565846119
-0.0051259416351821613864
0.076934014636969999534
-0.058872357370635036711
-0.055300491475458644908
-0.12649098472524886172
0.11729160850571981878
0.0026962159226454835217
-4.4439260803896987184
4.2507755244306650866
-2.3176366334713258688
-3.9221278185076786649
0.83911953210602274744
-0.79841438376456475012
0.26378937803540974949
-21.611634406710084733
-15.666049553223478696
-39.299443249202859363
8.1344747370954024746
-42.618961248277116738
2.8389669533324584094
3.7860865055487393782
5.330252432703556309
0.068459525281683711317
2.9641410561215795205
0.093199094383860467405
-0.18687413187911022794
-0.2405399308482245313
-0.16710194104424863637
0.53880267501778345007
0.022340163704736164946
-0.001683837658076753124
0.024818836454419485049
-0.0051259426501361173359
0.076934013891745103852
-0.058872357623085493084
-0.05530049448871528911
-0.12649098519495807769
0.11729160751350772851
0.0026962156212313299029

112
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
fitpod pod.txt data.txt
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 0
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 0
total number of descriptors for all potentials: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 223201
size of int memory: 14709
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Least-Squares Fitting ****************
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01

112
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4 Normal file
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LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Demonstrate fitpod for POD potential
fitpod pod.txt data.txt
**************** Begin of POD Potentials ****************
species: Ta
periodic boundary conditions: 1 1 1
inner cut-off radius: 1
outer cut-off radius: 5
bessel polynomial degree: 3
inverse polynomial degree: 6
one-body potential: 1
two-body potential: 3 6 6
three-body potential: 3 6 5 5
four-body SNAP potential: 0 0
quadratic POD potential: 0
number of basis functions for one-body potential: 1
number of basis functions for two-body potential: 6
number of basis functions for three-body potential: 25
number of basis functions for four-body potential: 0
number of descriptors for one-body potential: 1
number of descriptors for two-body potential: 6
number of descriptors for three-body potential: 25
number of descriptors for four-body potential: 0
number of descriptors for quadratic POD potential: 0
total number of descriptors for all potentials: 32
**************** End of POD Potentials ****************
**************** Begin of Data File ****************
file format: extxyz
file extension: xyz
path to training data set: XYZ
path to test data set: XYZ
training fraction: 1
test fraction: 1
randomize training data set: 1
randomize test data set: 1
error analysis for training data set: 1
error analysis for test data set: 0
energy/force calculation for training data set: 0
energy/force calculation for test data set: 0
fitting weight for energy: 100
fitting weight for force: 1
fitting weight for stress: 0
**************** End of Data File ****************
**************** Begin of Training Data Set ****************
---------------------------------------------------------------
data file | number of configurations | number of atoms
===============================================================
Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432
Elastic_BCC.xyz | 100 | 200
Elastic_FCC.xyz | 100 | 400
GSF_110.xyz | 22 | 528
GSF_112.xyz | 22 | 660
Liquid.xyz | 3 | 300
Surface.xyz | 7 | 236
Volume_A15.xyz | 30 | 240
Volume_BCC.xyz | 21 | 42
Volume_FCC.xyz | 31 | 124
---------------------------------------------------------------
number of files: 12
number of configurations in all files: 363
number of atoms in all files: 4224
minimum number of atoms: 2
maximum number of atoms: 100
**************** End of Training Data Set ****************
**************** Begin of Memory Allocation ****************
maximum number of atoms in periodic domain: 100
maximum number of atoms in extended domain: 2700
maximum number of neighbors in extended domain: 270000
size of double memory: 223201
size of int memory: 14709
size of descriptor matrix: 32 x 32
**************** End of Memory Allocation ****************
**************** Begin of Least-Squares Fitting ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Least-Squares Fitting ****************
**************** Begin of Error Calculation ****************
Configuration: # 1
Configuration: # 101
Configuration: # 201
Configuration: # 301
**************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00

33
examples/PACKAGES/pod/Ta/original/coefficients.txt
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@ -1,33 +0,0 @@
POD_coefficients: 32
-4.4439260838794059083
4.2507777719720127863
-2.3176358488020589732
-3.9221278357863424979
0.83911956888279215505
-0.7984144663620363902
0.26378940709389053776
-21.611635777592088203
-15.666047761716658471
-39.299446918900173387
8.1344776269472838237
-42.61896134724417351
2.8389670614146629291
3.7860862123723069139
5.330252749433177506
0.068459183364008135975
2.9641410436034307807
0.093199104428316831283
-0.18687410675544571803
-0.24053991066994678816
-0.16710194028255329068
0.53880267880239141043
0.022340164420542742152
-0.0016838391700418990898
0.024818837045291551602
-0.0051259418357311294437
0.076934015431256205786
-0.05887235721667969518
-0.055300488803842057228
-0.12649098464848956835
0.11729161069841081977
0.0026962162285093511753

14
examples/PACKAGES/pod/Ta/original/data.txt
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@ -1,14 +0,0 @@
file_format extxyz
file_extension xyz
path_to_training_data_set "XYZ"
path_to_test_data_set "XYZ"
fitting_weight_energy 100.0
fitting_weight_force 1.0
error_analysis_for_training_data_set 1
error_analysis_for_test_data_set 0

28
examples/PACKAGES/pod/Ta/original/pod.txt
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@ -1,28 +0,0 @@
# chemical element symbols
species Ta
# periodic boundary conditions
pbc 1 1 1
# inner cut-off radius
rin 1.0
# outer cut-off radius
rcut 5.0
# polynomial degrees for radial basis functions
bessel_polynomial_degree 3
inverse_polynomial_degree 6
# one-body potential
onebody 1
# two-body linear POD potential
twobody_number_radial_basis_functions 6
# three-body linear POD potential
threebody_number_radial_basis_functions 5
threebody_number_angular_basis_functions 5
# four-body linear SNAP potential
fourbody_snap_twojmax 0

387
examples/PACKAGES/pod/Ta/original/test_analysis.txt
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# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 2 -16.7534 -16.7636 0.0051195 2.91582e-15 0 1.01412e-15
2 2 16.3158 16.3141 0.000809591 3.6568e-13 0 1.15351e-13
3 2 -21.2044 -21.2091 0.00235579 3.96372e-14 0 1.16233e-14
4 2 -15.7742 -15.7805 0.0031536 1.57053e-13 0 4.59787e-14
5 2 -19.0094 -19.0022 0.00359388 6.9518e-14 0 2.22678e-14
6 2 -22.6182 -22.6206 0.00116019 3.73785e-14 0 9.58912e-15
7 2 4.0935 4.09689 0.00169357 1.62443e-13 0 5.37649e-14
8 2 56.2628 56.2628 1.84356e-05 5.30145e-13 0 1.50154e-13
9 2 -22.5874 -22.5851 0.00115171 6.26456e-15 0 2.08067e-15
10 2 -21.7958 -21.7955 0.000166951 4.52994e-15 0 1.61844e-15
11 2 33.1097 33.1101 0.00021193 6.75577e-13 0 1.78245e-13
12 2 -20.8845 -20.886 0.000760569 1.95466e-15 0 6.32878e-16
13 2 -23.5844 -23.6013 0.00847191 3.26737e-14 0 9.71662e-15
14 2 -23.2041 -23.2073 0.00161813 1.09166e-14 0 3.21039e-15
15 2 -19.8979 -19.8981 0.000106099 3.42021e-15 0 1.14209e-15
16 2 -23.4046 -23.4055 0.000457595 1.80673e-14 0 5.37337e-15
17 2 -4.77656 -4.78132 0.00238133 3.81895e-13 0 1.02866e-13
18 2 -18.8685 -18.8649 0.00176551 2.76532e-15 0 9.78384e-16
19 2 -17.8166 -17.8131 0.00177189 2.13304e-15 0 5.91076e-16
20 2 -11.2027 -11.1972 0.00275484 2.43785e-13 0 8.02527e-14
21 2 -23.6848 -23.6967 0.00592875 1.67594e-14 0 6.46577e-15
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
22 100 -1105.38 -1105.6 0.00221402 31.2403 31.3985 0.2086
23 100 -1099.52 -1099.67 0.00150588 31.6429 32.0317 0.200079
24 100 -1121.63 -1121.32 0.00310139 20.2792 20.8108 0.20214
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
25 24 -279.85 -279.912 0.00257263 0.224991 0.00275309 0.00891172
26 48 -555.374 -555.359 0.0003082 0.761292 0.00302063 0.0326727
27 40 -459.178 -459.216 0.000948775 5.18174 5.04614 0.0544338
28 40 -460.835 -461.144 0.00772097 1.16572 0.00558274 0.0466977
29 24 -279.766 -279.635 0.00547126 1.05907 1.2888 0.0172812
30 30 -346.614 -346.593 0.000719887 0.36175 0.0084462 0.0260836
31 30 -345.825 -345.745 0.00269438 3.30991 3.12496 0.0526269
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
32 4 -19.0778 -19.076 0.000442391 1.98294e-13 0 4.95277e-14
33 4 -34.8692 -34.8736 0.00111019 5.61431e-15 0 1.33603e-15
34 4 -43.9525 -43.95 0.000627884 9.12851e-15 0 1.92229e-15
35 4 -40.9948 -40.9919 0.000719909 6.6396e-14 0 1.60781e-14
36 4 -43.4633 -43.4539 0.00234223 3.76196e-14 0 9.17423e-15
37 4 -42.6811 -42.6861 0.00124211 1.64125e-14 0 4.2054e-15
38 4 -33.2195 -33.2247 0.00127794 2.25815e-15 0 5.21032e-16
39 4 -26.8602 -26.8627 0.000632947 2.44367e-13 0 5.52308e-14
40 4 -25.5255 -25.5199 0.0014038 1.43463e-15 0 3.02343e-16
41 4 3.46157 3.46307 0.000375131 2.19553e-13 0 5.4367e-14
42 4 -31.5938 -31.5959 0.00054517 5.95136e-15 0 1.37791e-15
43 4 -45.085 -45.1005 0.00385426 1.11347e-13 0 2.85289e-14
44 4 -46.0533 -46.0523 0.000254489 1.61297e-14 0 3.48507e-15
45 4 -30.0023 -30.0012 0.000269982 3.80168e-15 0 9.7204e-16
46 4 -22.8436 -22.8504 0.00170872 1.90545e-15 0 4.03882e-16
47 4 -9.16085 -9.16469 0.00095975 4.30238e-13 0 8.9256e-14
48 4 -24.1551 -24.1503 0.00120037 1.10377e-15 0 2.77351e-16
49 4 -46.4354 -46.4268 0.002159 5.60838e-15 0 1.41504e-15
50 4 -28.4543 -28.4511 0.00079681 4.96176e-15 0 1.17357e-15
51 4 40.3418 40.3416 5.41623e-05 8.0115e-13 0 1.71424e-13
52 4 19.6176 19.6179 8.0401e-05 6.79596e-13 0 1.59407e-13
53 4 -26.9594 -26.9544 0.00126634 2.61541e-15 0 6.50717e-16
54 4 -46.3241 -46.3237 0.000110249 1.31731e-14 0 3.22711e-15
55 4 -45.8238 -45.8289 0.0012747 1.38516e-14 0 3.44939e-15
56 4 -38.1703 -38.1603 0.00250351 2.55894e-15 0 5.67512e-16
57 4 -32.9289 -32.9197 0.0022913 5.22933e-14 0 1.20716e-14
58 4 -41.269 -41.2727 0.000919169 6.59356e-15 0 1.67656e-15
59 4 -39.7627 -39.7533 0.0023543 7.22995e-15 0 1.55464e-15
60 4 -37.5395 -37.5474 0.00197525 7.31586e-14 0 1.68018e-14
61 4 -36.5275 -36.526 0.000375808 5.44224e-15 0 1.10669e-15
62 4 -45.0161 -45.0161 5.62855e-06 1.23003e-14 0 3.07708e-15
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
63 64 -754.238 -754.22 0.000274727 8.31595 8.39867 0.0472604
64 64 -753.82 -753.865 0.000700909 9.21247 9.13443 0.0513234
65 64 -754.07 -754.022 0.000752623 8.90065 9.01726 0.0495587
66 64 -754.259 -754.28 0.000321622 8.42112 8.38173 0.0530639
67 64 -753.8 -753.777 0.000355709 9.51222 9.47831 0.0524179
68 64 -754.032 -754.049 0.000256413 8.51258 8.46532 0.0533916
69 64 -754.324 -754.318 9.74019e-05 8.15701 8.12769 0.051582
70 64 -753.968 -753.969 2.2513e-05 9.37525 9.42546 0.0507051
71 64 -754.133 -754.142 0.000139665 8.76965 8.82135 0.0476785
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
72 54 -631.039 -631.02 0.000358758 16.3599 16.6259 0.0787169
73 54 -631.686 -631.72 0.000616849 15.6327 15.5867 0.0800141
74 54 -631.378 -631.386 0.00015524 15.8786 15.9238 0.0847226
75 54 -632.593 -632.576 0.000312949 14.7401 14.5598 0.0780046
76 54 -630.417 -630.45 0.000610723 16.9762 16.9634 0.0894733
77 54 -631.614 -631.669 0.00102388 16.1642 16.0576 0.0823066
78 54 -632.358 -632.431 0.00136151 14.9801 14.6981 0.0827065
79 54 -630.928 -630.96 0.000593064 15.9277 15.9907 0.0851282
80 54 -623.592 -623.378 0.00395997 24.1082 24.6764 0.143088
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
81 30 -345.222 -345.176 0.001554 1.27843 1.0574 0.0416302
82 30 -346.439 -346.362 0.00256788 1.17275 1.22028 0.0267689
83 30 -345.942 -345.796 0.00487173 2.00287 2.11286 0.0302871
84 30 -345.096 -345.165 0.00228072 1.77765 1.76583 0.0434717
85 30 -346.614 -346.594 0.00068662 0.361751 0.0114887 0.0262714
86 30 -346.425 -346.396 0.000974285 1.17739 0.995468 0.0354506
87 30 -345.202 -345.319 0.00389721 1.81851 1.77204 0.0352054
88 30 -345.514 -345.595 0.00270915 1.70795 1.51601 0.0395137
89 30 -345.972 -345.986 0.000442336 1.66763 1.40625 0.0443535
90 30 -345.524 -345.384 0.0046739 1.24936 0.963574 0.0384958
91 30 -346.614 -346.583 0.00104915 0.362025 0.0126741 0.0262618
92 30 -345.381 -345.452 0.0023681 2.74483 2.78772 0.0529552
93 30 -346.614 -346.594 0.000686584 0.361764 0.0114883 0.0262714
94 30 -345.386 -345.282 0.00346478 2.16948 1.87314 0.0397787
95 30 -345.936 -345.929 0.0002285 2.19701 2.10087 0.0467157
96 30 -344.958 -345.112 0.00511047 3.16616 3.35807 0.0561941
97 30 -346.432 -346.367 0.00217709 1.27284 1.3358 0.0271938
98 30 -346.614 -346.583 0.00104859 0.361959 0.0125474 0.0262649
99 30 -344.8 -344.914 0.00378033 3.17089 3.44183 0.0630252
100 30 -345.99 -345.837 0.00509752 1.59928 1.60877 0.0287938
101 30 -344.97 -344.984 0.000463418 2.6619 2.54263 0.0507016
102 30 -346.426 -346.394 0.00108437 1.31672 1.21168 0.0369824
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
103 24 -279.082 -279.069 0.000570298 1.76972 1.75635 0.0136409
104 24 -279.771 -279.784 0.000542186 0.77306 0.905767 0.0176742
105 24 -279.85 -279.902 0.00214678 0.224242 0.00156595 0.00852216
106 24 -279.569 -279.584 0.000622842 1.02674 1.03557 0.0268526
107 24 -279.771 -279.784 0.000541561 0.773056 0.90564 0.0176842
108 24 -279.325 -279.302 0.000934295 1.43092 1.77197 0.0399227
109 24 -279.561 -279.556 0.000212609 1.26214 1.40563 0.029137
110 24 -279.244 -279.247 0.000105777 0.464109 0.481396 0.0210457
111 24 -279.325 -279.302 0.00093444 1.43092 1.77195 0.0399229
112 24 -279.244 -279.247 0.000107305 0.463238 0.480948 0.021097
113 24 -279.85 -279.896 0.00191416 0.224991 0.0106055 0.00848897
114 24 -279.569 -279.584 0.00061581 1.02748 1.03584 0.0267973
115 24 -279.151 -279.124 0.00110499 1.64027 1.80955 0.032669
116 24 -279.363 -279.379 0.000691559 0.826831 0.898269 0.0296252
117 24 -279.363 -279.379 0.000695132 0.826798 0.898081 0.029638
118 24 -279.151 -279.124 0.00110492 1.64027 1.80952 0.0326647
119 24 -279.85 -279.902 0.00214678 0.224242 0.00157037 0.00852084
120 24 -279.772 -279.793 0.000872499 0.719349 0.839261 0.0192177
121 24 -279.85 -279.896 0.00191416 0.224991 0.0106024 0.00848936
122 24 -279.21 -279.206 0.000140201 0.295275 0.00532652 0.0164578
123 24 -279.561 -279.556 0.000212733 1.26214 1.40563 0.0291363
124 24 -279.772 -279.793 0.000872082 0.719343 0.839263 0.0192176
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
125 4 -46.4372 -46.4379 0.000194357 0.000486435 0.00126595 0.000199503
126 4 -46.4413 -46.4385 0.000695402 0.000611558 0.00149255 0.000229303
127 4 -46.4352 -46.4364 0.000299579 0.000234379 0.000810592 0.000152798
128 4 -46.4408 -46.4416 0.00019811 0.000659356 0.00128368 0.000161793
129 4 -46.4165 -46.417 0.000115866 0.000532008 0.00118615 0.000176819
130 4 -46.439 -46.4405 0.00036747 0.000623849 0.00121244 0.000137003
131 4 -46.4378 -46.438 3.84947e-05 0.000741227 0.00235823 0.000385694
132 4 -46.4466 -46.4459 0.000195956 0.000723917 0.00203395 0.000330421
133 4 -46.4361 -46.4357 7.96969e-05 0.000401925 0.00169085 0.000355474
134 4 -46.4399 -46.4382 0.000426668 0.000473274 0.00116005 0.000168469
135 4 -46.427 -46.4263 0.000186384 0.000239231 0.000529702 5.55998e-05
136 4 -46.4414 -46.4433 0.000485029 0.000645432 0.00181842 0.000265685
137 4 -46.4393 -46.439 8.59714e-05 0.000593864 0.00141697 0.000210742
138 4 -46.4322 -46.4324 7.18889e-05 0.000687713 0.00101047 7.14738e-05
139 4 -46.4117 -46.4127 0.000249909 0.000850856 0.00180196 0.000236823
140 4 -46.4421 -46.4432 0.000288169 0.00048407 0.00169159 0.000252078
141 4 -46.4318 -46.4315 6.59102e-05 0.000845097 0.00168054 0.000199153
142 4 -46.4339 -46.4356 0.000432152 0.000520436 0.000959304 0.000109419
143 4 -46.4396 -46.4377 0.000488794 0.000642789 0.00121771 0.000161265
144 4 -46.4279 -46.4284 0.000128486 0.000556118 0.00206008 0.000375658
145 4 -46.4327 -46.4323 0.000121999 0.000451569 0.00062742 6.9349e-05
146 4 -46.4415 -46.4423 0.000200714 0.000651751 0.00242444 0.000478266
147 4 -46.4379 -46.4366 0.000311017 0.000233105 0.000532124 8.07043e-05
148 4 -46.4307 -46.4308 2.6674e-05 0.00064539 0.00139999 0.000193108
149 4 -46.4326 -46.4331 0.000119484 0.000235982 0.000727277 0.00010491
150 4 -46.4346 -46.4343 6.27917e-05 0.000503155 0.00128445 0.000213142
151 4 -46.4294 -46.4306 0.000285084 0.000503938 0.00131575 0.000199979
152 4 -46.4462 -46.4457 0.000136963 0.000734397 0.00180789 0.000301222
153 4 -46.4355 -46.4359 9.55456e-05 0.00050006 0.0018693 0.000278163
154 4 -46.4407 -46.4421 0.000356231 0.000447955 0.000602093 4.16273e-05
155 4 -46.4354 -46.4344 0.000235613 0.0004044 0.00109298 0.000178168
156 4 -46.4385 -46.4363 0.000538838 0.000706903 0.00183915 0.000313628
157 4 -46.4238 -46.4239 2.94249e-05 0.000657497 0.00146346 0.000212217
158 4 -46.4275 -46.4281 0.000144174 0.000442459 0.00085845 0.000109349
159 4 -46.4263 -46.4269 0.00015877 0.000617466 0.00184572 0.000301445
160 4 -46.4239 -46.4211 0.000680704 0.00067531 0.00130915 0.000139969
161 4 -46.4314 -46.4322 0.000219305 0.000338732 0.000725311 9.02107e-05
162 4 -46.4311 -46.4294 0.000418308 0.0004918 0.00106833 0.000151313
163 4 -46.4445 -46.4451 0.000167365 0.000531383 0.00177604 0.000294056
164 4 -46.4344 -46.4359 0.000365346 0.000700794 0.00237607 0.000438506
165 4 -46.4398 -46.4397 3.58937e-05 0.000229 0.0011194 0.000156906
166 4 -46.4267 -46.4283 0.000385844 0.000724674 0.001277 0.00014157
167 4 -46.4235 -46.4246 0.000264895 0.000455088 0.000803296 7.43583e-05
168 4 -46.412 -46.413 0.000255361 0.000585066 0.00124832 0.000149709
169 4 -46.4352 -46.437 0.000456647 0.000409788 0.00133194 0.000254518
170 4 -46.4435 -46.4436 2.55564e-05 0.000623891 0.00117705 0.000141076
171 4 -46.44 -46.4397 8.19777e-05 5.48861e-07 0 1.52188e-07
172 4 -46.4379 -46.4355 0.000584091 0.000677696 0.000933839 7.74603e-05
173 4 -46.4353 -46.4348 0.000140198 0.000682906 0.00117329 9.47648e-05
174 4 -46.4368 -46.4349 0.000471948 0.000721431 0.00134949 0.000164556
175 4 -46.4272 -46.4265 0.000184055 0.000697666 0.00124894 0.000157381
176 4 -46.4373 -46.437 7.18743e-05 0.000326561 0.000938419 0.000143045
177 4 -46.4288 -46.4289 2.61866e-05 0.000679714 0.00128635 0.000138086
178 4 -46.4411 -46.4425 0.000354758 0.000416831 0.000948555 0.000156435
179 4 -46.4307 -46.4287 0.000499544 0.000647462 0.00142432 0.000194304
180 4 -46.4337 -46.4334 9.0755e-05 0.000680361 0.00127638 0.000129667
181 4 -46.4404 -46.4388 0.000404352 0.000326562 0.000818694 0.000116308
182 4 -46.4413 -46.442 0.000164666 0.000488788 0.00188774 0.000321924
183 4 -46.4375 -46.439 0.000379911 0.000326282 0.000821568 0.000112665
184 4 -46.4363 -46.437 0.000163413 0.000553626 0.00148232 0.000234487
185 4 -46.4281 -46.4272 0.000206968 0.000574959 0.00129389 0.000183271
186 4 -46.4387 -46.438 0.000165751 0.000701389 0.00162729 0.000240447
187 4 -46.4199 -46.4201 3.57689e-05 0.000790695 0.00239524 0.000424666
188 4 -46.4453 -46.4452 1.93917e-05 0.000597544 0.00121933 0.000149104
189 4 -46.4446 -46.446 0.000361344 0.000465693 0.00130533 0.000196027
190 4 -46.4365 -46.4345 0.000512621 0.000508906 0.000832334 8.68421e-05
191 4 -46.4431 -46.4446 0.000366673 0.000442223 0.000974421 9.52227e-05
192 4 -46.4404 -46.4418 0.000335994 0.000654195 0.00133923 0.00018809
193 4 -46.4373 -46.4364 0.000232359 0.000719626 0.00178674 0.000268158
194 4 -46.4449 -46.4464 0.000384273 0.000415691 0.000658878 7.80725e-05
195 4 -46.448 -46.4498 0.000439735 0.00066442 0.00213506 0.000356113
196 4 -46.4258 -46.4272 0.00033994 0.000637747 0.00105079 0.000103109
197 4 -46.4268 -46.4279 0.00026763 0.000633681 0.00148767 0.000214326
198 4 -46.4429 -46.44 0.000719694 0.000437084 0.000757203 6.90113e-05
199 4 -46.4375 -46.4372 6.93006e-05 0.000481199 0.00150559 0.00022338
200 4 -46.423 -46.4226 9.03059e-05 0.000529481 0.00160171 0.000315389
201 4 -46.4434 -46.4435 2.63723e-05 0.00069306 0.0015903 0.000232957
202 4 -46.4385 -46.4399 0.00036645 0.000656113 0.00153049 0.000193408
203 4 -46.4375 -46.4377 5.54462e-05 0.000829393 0.00244025 0.000444199
204 4 -46.4442 -46.4456 0.000347818 0.00049207 0.00113392 0.000169645
205 4 -46.4393 -46.4391 5.90276e-05 0.000686324 0.00183073 0.00031568
206 4 -46.444 -46.4431 0.000219971 0.000222997 0.000576687 7.07907e-05
207 4 -46.4407 -46.4397 0.000260321 0.000498214 0.00120417 0.000168194
208 4 -46.4369 -46.4364 0.000128396 0.000641564 0.00146166 0.000250069
209 4 -46.4271 -46.4266 0.000130347 0.000505749 0.00135962 0.00014158
210 4 -46.4336 -46.434 0.000104042 0.000562351 0.00139113 0.000209298
211 4 -46.4353 -46.4363 0.000239465 0.000743422 0.00250335 0.000381586
212 4 -46.4342 -46.4345 7.50525e-05 0.000541765 0.00104164 0.000150288
213 4 -46.4389 -46.4388 4.39298e-05 0.000537075 0.00109829 0.000142348
214 4 -46.4389 -46.4403 0.000347093 0.000232595 0.000606989 0.000100894
215 4 -46.4264 -46.4229 0.000890448 0.00024615 0.000736524 0.000117661
216 4 -46.4183 -46.4181 6.34667e-05 0.000742627 0.00202841 0.000344235
217 4 -46.4404 -46.4405 1.79506e-05 0.000493462 0.00115819 0.000191627
218 4 -46.4095 -46.4098 8.98148e-05 0.000532838 0.00175957 0.000296321
219 4 -46.4416 -46.4403 0.000311747 0.000452219 0.000953404 0.000115011
220 4 -46.4376 -46.4377 3.66606e-05 0.000326841 0.00092618 0.000115974
221 4 -46.4179 -46.4165 0.000353979 0.000455538 0.000757366 7.7152e-05
222 4 -46.4407 -46.4403 0.000109593 0.000500608 0.000772539 6.86761e-05
223 4 -46.4408 -46.4384 0.000590828 0.000456374 0.000561202 2.57209e-05
224 4 -46.442 -46.4389 0.000770623 0.000462459 0.00165088 0.000274349
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
225 2 -23.6905 -23.6894 0.000566296 0.000322243 0.000622275 7.15465e-05
226 2 -23.6907 -23.6899 0.000420866 0.000316787 0.000616605 7.12846e-05
227 2 -23.6907 -23.69 0.000360056 0.000454221 0.000881043 0.000142629
228 2 -23.6907 -23.691 0.000126716 5.0496e-07 0 2.02846e-07
229 2 -23.6902 -23.6905 0.000136361 0.000297664 0.000598227 7.13726e-05
230 2 -23.6898 -23.6904 0.000309149 0.000292918 0.000592572 7.10899e-05
231 2 -23.6904 -23.6892 0.000594193 0.000325949 0.000627936 7.18562e-05
232 2 -23.6907 -23.6905 0.000105393 0.000436982 0.000864014 0.000142884
233 2 -23.6907 -23.6899 0.000403182 0.000316943 0.000615215 7.07112e-05
234 2 -23.6906 -23.6906 2.95434e-05 0.000303674 0.000603873 7.08054e-05
235 2 -23.6907 -23.6902 0.000260887 0.000550772 0.0010737 0.000213484
236 2 -23.6903 -23.6893 0.000510361 0.000462154 0.000890013 0.000142621
237 2 -23.6907 -23.6898 0.000443797 0.000558079 0.00108025 0.000213188
238 2 -23.6907 -23.6897 0.000496763 0.000444349 0.000868003 0.000141269
239 2 -23.6909 -23.6901 0.000401542 0.000694586 0.00137382 0.000215835
240 2 -23.6899 -23.6881 0.000875977 0.000333422 0.000633613 7.11784e-05
241 2 -23.6903 -23.6892 0.000517602 0.000463589 0.00088801 0.00014154
242 2 -23.6906 -23.6895 0.000553932 0.000461582 0.000886001 0.00014157
243 2 -23.6886 -23.6863 0.00115619 0.000343468 0.000640678 7.05161e-05
244 2 -23.6891 -23.6901 0.000491599 0.000413212 0.000841016 0.000142689
245 2 -23.6899 -23.6908 0.000439491 0.000419011 0.000850007 0.000144154
246 2 -23.6904 -23.6903 6.41675e-05 0.000515693 0.00104432 0.000215824
247 2 -23.6909 -23.6906 0.000135371 0.000522617 0.00105083 0.000215643
248 2 -23.6907 -23.6907 9.57238e-06 0.000302717 0.000603891 7.15877e-05
249 2 -23.6908 -23.6906 0.000128394 0.000428425 0.000859006 0.00014358
250 2 -23.6909 -23.6907 7.9483e-05 0.000429347 0.000859011 0.000143408
251 2 -23.6907 -23.6902 0.000220927 0.000443459 0.000873005 0.000143291
252 2 -23.6903 -23.6889 0.00068248 0.000454298 0.000880031 0.000142268
253 2 -23.69 -23.6901 5.91232e-05 0.000295528 0.000593997 7.0727e-05
254 2 -23.6894 -23.6874 0.000988501 0.000480881 0.000903059 0.000141008
255 2 -23.6906 -23.6898 0.00041903 0.000447888 0.000874001 0.000142106
256 2 -23.6908 -23.6904 0.000190716 4.17263e-07 0 1.55502e-07
257 2 -23.6907 -23.6904 0.000193132 0.000306924 0.00060675 7.13072e-05
258 2 -23.687 -23.6889 0.000918173 0.000392315 0.000825005 0.00014473
259 2 -23.6902 -23.6905 0.000154271 0.000736531 0.00147578 0.000285544
260 2 -23.6898 -23.6906 0.00038666 0.000292549 0.00059966 7.28611e-05
261 2 -23.6904 -23.6895 0.000478842 0.000320348 0.000619438 7.0972e-05
262 2 -23.6907 -23.6899 0.000430029 0.0004608 0.000886012 0.00014177
263 2 -23.6905 -23.6893 0.000592329 0.000728397 0.00139648 0.00021157
264 2 -23.6894 -23.6905 0.000524495 0.000288932 0.000593983 7.26088e-05
265 2 -23.6888 -23.6898 0.000496565 0.000397852 0.000834059 0.000146497
266 2 -23.6889 -23.69 0.000541456 0.000285089 0.000589769 7.27659e-05
267 2 -23.6897 -23.6906 0.000431522 0.000291544 0.000593978 7.20469e-05
268 2 -23.6909 -23.6902 0.000356541 0.000564507 0.00108432 0.000212214
269 2 -23.6901 -23.6906 0.000264815 0.000295534 0.000602468 7.26125e-05
270 2 -23.6906 -23.6898 0.000429728 0.000452849 0.000879069 0.000142426
271 2 -23.6893 -23.6903 0.000479968 3.40132e-07 0 1.02106e-07
272 2 -23.6907 -23.6906 6.80093e-05 0.000309201 0.000613775 7.19962e-05
273 2 -23.6905 -23.6906 5.48913e-05 4.53743e-07 0 1.85169e-07
274 2 -23.6905 -23.6906 7.43056e-05 0.000427118 0.000859033 0.000144178
275 2 -23.6896 -23.6879 0.000829357 0.0004806 0.000901011 0.000140342
276 2 -23.6903 -23.6907 0.000203116 0.000418611 0.000847006 0.000143199
277 2 -23.6908 -23.69 0.000426131 0.000317883 0.000619447 7.17255e-05
278 2 -23.6907 -23.6896 0.000538112 0.000448716 0.000874073 0.00014258
279 2 -23.6909 -23.6907 9.30442e-05 0.000309078 0.000612376 7.19938e-05
280 2 -23.6908 -23.6902 0.000310588 0.000445419 0.000875005 0.000143294
281 2 -23.6897 -23.6879 0.000890395 0.00059544 0.00111207 0.000210914
282 2 -23.6908 -23.6901 0.000345936 0.000436124 0.000868018 0.000144204
283 2 -23.6905 -23.6908 0.000179803 0.000301513 0.000608113 7.27583e-05
284 2 -23.6903 -23.6906 0.000131927 0.000600173 0.00121767 0.00014704
285 2 -23.6901 -23.6907 0.000279622 0.000295472 0.000602477 7.29758e-05
286 2 -23.6902 -23.6903 4.01662e-05 0.000515742 0.0010435 0.000215494
287 2 -23.6904 -23.6907 0.000133918 0.000298595 0.000601074 7.17096e-05
288 2 -23.6907 -23.6901 0.000324065 0.000448375 0.000873023 0.000141845
289 2 -23.6899 -23.6884 0.000746975 0.000332279 0.00063218 7.09638e-05
290 2 -23.6901 -23.6887 0.000710593 0.000572774 0.00109247 0.000212177
291 2 -23.6905 -23.6905 2.6039e-05 0.000429244 0.000861015 0.000143981
292 2 -23.6907 -23.6897 0.000493837 0.000318879 0.000625129 7.26032e-05
293 2 -23.6902 -23.6906 0.000190744 3.52749e-07 0 1.11846e-07
294 2 -23.6902 -23.6888 0.000712004 0.000326709 0.000625114 7.07456e-05
295 2 -23.6878 -23.6893 0.000739972 0.000397609 0.00082906 0.000144712
296 2 -23.6896 -23.6874 0.00109372 0.000606571 0.00112024 0.000209702
297 2 -23.6908 -23.6907 8.26929e-05 0.000308561 0.00061094 7.13249e-05
298 2 -23.6883 -23.6894 0.000548413 0.00028155 0.000588355 7.35068e-05
299 2 -23.6907 -23.69 0.000328188 0.000454234 0.000881006 0.000142305
300 2 -23.6889 -23.69 0.000543219 0.000414565 0.00084502 0.000144056
301 2 -23.69 -23.6908 0.000354662 0.000294669 0.000599642 7.25088e-05
302 2 -23.6906 -23.6898 0.000372644 0.000451758 0.000880022 0.000142827
303 2 -23.6901 -23.6906 0.000207665 0.000425068 0.000856001 0.000143692
304 2 -23.6901 -23.6906 0.000267661 0.000408608 0.000839002 0.00014357
305 2 -23.6901 -23.6888 0.000682556 0.00046874 0.000891019 0.00014117
306 2 -23.6906 -23.69 0.000318511 0.000319357 0.000619429 7.0805e-05
307 2 -23.6895 -23.6877 0.000904981 0.000566796 0.00108759 0.000212611
308 2 -23.6904 -23.691 0.000312246 0.000424691 0.000854004 0.000143346
309 2 -23.6903 -23.689 0.000625337 3.37929e-07 0 1.34014e-07
310 2 -23.6907 -23.69 0.000353112 3.55648e-07 0 1.4051e-07
311 2 -23.6903 -23.6906 0.00013548 0.000427177 0.000858001 0.000143801
312 2 -23.6908 -23.6906 9.52164e-05 0.000441804 0.000868007 0.000142102
313 2 -23.6896 -23.6902 0.000296419 0.000290857 0.000592589 7.15322e-05
314 2 -23.6899 -23.6905 0.000288123 0.000421796 0.000850029 0.000143209
315 2 -23.6908 -23.6905 0.000170884 0.000447669 0.00087401 0.00014219
316 2 -23.6882 -23.6896 0.000698394 0.000394166 0.000832019 0.000146332
317 2 -23.6894 -23.6874 0.00100066 0.000574965 0.00109578 0.000212633
318 2 -23.6905 -23.6896 0.000491212 0.000320244 0.000626524 7.25758e-05
319 2 -23.6908 -23.6904 0.000218832 1.95339e-07 0 7.93536e-08
320 2 -23.69 -23.6906 0.000260394 0.000294038 0.000598227 7.25694e-05
321 2 -23.6874 -23.6891 0.000850921 0.000382297 0.000818007 0.000145576
322 2 -23.6907 -23.6901 0.000299873 0.000447664 0.000874077 0.000142655
323 2 -23.6898 -23.6905 0.000362457 0.000292068 0.000593998 7.15482e-05
324 2 -23.6907 -23.6899 0.000416593 0.000459988 0.000886012 0.000142241
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
325 8 -66.9737 -66.9907 0.00213193 2.57552e-14 0 3.72738e-15
326 8 -72.9412 -72.9578 0.00207235 1.17053e-13 0 1.9967e-14
327 8 -94.1399 -94.1457 0.000733112 5.83386e-14 0 9.20963e-15
328 8 -94.5566 -94.5547 0.0002346 3.2961e-14 0 4.95511e-15
329 8 -79.4295 -79.4384 0.00111113 2.62976e-13 0 3.38147e-14
330 8 -69.6183 -69.6278 0.0011906 1.50286e-14 0 2.35095e-15
331 8 -82.6022 -82.6049 0.000336982 5.09666e-14 0 6.41309e-15
332 8 14.8911 14.8905 7.20614e-05 5.30188e-13 0 8.47442e-14
333 8 -94.3744 -94.3676 0.000852115 4.75971e-14 0 6.73104e-15
334 8 -89.2422 -89.2482 0.000753737 2.46176e-14 0 3.84893e-15
335 8 -87.2009 -87.212 0.00138482 4.37108e-14 0 7.12157e-15
336 8 -93.6777 -93.669 0.00109393 1.87016e-14 0 2.90859e-15
337 8 -7.9896 -7.98917 5.40887e-05 4.88787e-13 0 7.69019e-14
338 8 -84.9736 -84.9828 0.00115491 1.61352e-14 0 2.75324e-15
339 8 -92.5454 -92.5364 0.00112436 3.75518e-14 0 5.99358e-15
340 8 -26.7807 -26.7761 0.000572972 5.48822e-13 0 8.81075e-14
341 8 -77.5566 -77.5441 0.00155878 1.67507e-14 0 2.61803e-15
342 8 -80.1205 -80.1142 0.000787285 3.00907e-14 0 3.95165e-15
343 8 -42.1307 -42.143 0.00154758 3.81792e-13 0 5.51108e-14
344 8 -91.0449 -91.0407 0.000532653 4.88491e-14 0 6.46324e-15
345 8 -84.5152 -84.4992 0.00199328 1.1668e-13 0 1.68807e-14
346 8 -61.8405 -61.8252 0.00191086 1.25117e-14 0 2.02979e-15
347 8 -91.1461 -91.1569 0.00134796 4.6566e-14 0 7.00477e-15
348 8 -54.6712 -54.6587 0.00155761 3.56413e-13 0 4.88083e-14
349 8 -72.2809 -72.2773 0.000458607 1.35111e-14 0 2.15245e-15
350 8 -74.9353 -74.9233 0.00150064 1.89193e-14 0 3.05711e-15
351 8 -64.8039 -64.7981 0.000727398 1.62813e-13 0 2.66663e-14
352 8 -93.0386 -93.0483 0.00121563 4.93712e-14 0 8.12917e-15
353 8 -64.3733 -64.387 0.0017135 1.9305e-14 0 3.35073e-15
354 8 -88.36 -88.3529 0.000892537 6.08711e-14 0 9.66699e-15
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
355 48 -555.936 -555.899 0.000770525 5.95824 6.08462 0.0339732
356 48 -555.922 -555.922 1.59552e-06 6.21523 6.29707 0.0388177
357 48 -555.811 -555.8 0.000218305 6.0183 6.0211 0.0366862
358 48 -556.223 -556.196 0.000563808 4.9928 5.12796 0.0345179
359 48 -555.53 -555.489 0.000854149 6.98684 7.05022 0.0459846
360 48 -556.038 -556.028 0.000214158 5.59151 5.61188 0.0341647
361 48 -555.987 -555.968 0.000396367 5.86523 5.97922 0.0296485
362 48 -556.03 -556.047 0.000349396 5.55093 5.54445 0.0276161
363 48 -555.734 -555.748 0.000288359 6.51266 6.47893 0.0336599

20
examples/PACKAGES/pod/Ta/original/test_errors.txt
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@ -1,20 +0,0 @@
**************** Begin of Error Analysis for the Test Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Volume_BCC.xyz 21 42 0.002164 0.003014 0.000000 0.000000
Liquid.xyz 3 300 0.002274 0.002366 0.203606 0.256544
Surface.xyz 7 236 0.002919 0.003872 0.036455 0.076706
Volume_FCC.xyz 31 124 0.001133 0.001443 0.000000 0.000000
Displaced_A15.xyz 9 576 0.000325 0.000403 0.050776 0.063340
Displaced_BCC.xyz 9 486 0.000999 0.001488 0.089351 0.114671
GSF_112.xyz 22 660 0.002328 0.002835 0.038299 0.064676
GSF_110.xyz 22 528 0.000864 0.001067 0.022565 0.041874
Elastic_FCC.xyz 100 400 0.000250 0.000314 0.000192 0.000259
Elastic_BCC.xyz 100 200 0.000400 0.000478 0.000117 0.000162
Volume_A15.xyz 30 240 0.001087 0.001229 0.000000 0.000000
Displaced_FCC.xyz 9 432 0.000406 0.000483 0.035008 0.045637
----------------------------------------------------------------------------------------
All files 363 4224 0.000802 0.001369 0.046111 0.090271
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Test Data Set ****************

387
examples/PACKAGES/pod/Ta/original/training_analysis.txt
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@ -1,387 +0,0 @@
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.439 -754.22 0.0122095 7.73592 8.39867 0.114715
2 64 -752.989 -753.865 0.0136855 8.8492 9.13443 0.128709
3 64 -753.321 -754.022 0.010957 8.32245 9.01726 0.115436
4 64 -753.596 -754.28 0.0106885 7.70863 8.38173 0.105775
5 64 -753.053 -753.777 0.0113229 8.90215 9.47831 0.119032
6 64 -753.349 -754.049 0.0109278 7.81023 8.46532 0.112742
7 64 -753.649 -754.318 0.0104456 7.44481 8.12769 0.102268
8 64 -753.328 -753.969 0.0100254 8.5292 9.42546 0.106373
9 64 -753.395 -754.142 0.0116691 8.16992 8.82135 0.113958
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.726 -631.02 0.0130734 15.4314 16.6259 0.264444
11 54 -632.272 -631.72 0.0102257 14.5202 15.5867 0.223429
12 54 -631.943 -631.386 0.0103175 15.2147 15.9238 0.225966
13 54 -633.072 -632.576 0.00917975 13.3872 14.5598 0.204686
14 54 -630.893 -630.45 0.00820896 16.5521 16.9634 0.236341
15 54 -632.072 -631.669 0.00745646 15.2435 16.0576 0.227755
16 54 -632.803 -632.431 0.0068772 14.2115 14.6981 0.202514
17 54 -631.68 -630.96 0.0133359 14.7123 15.9907 0.22815
18 54 -625.038 -623.378 0.0307459 23.4021 24.6764 0.349868
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.97 -555.899 0.00146754 6.07672 6.08462 0.0709723
20 48 -555.951 -555.922 0.00060197 6.27681 6.29707 0.0930401
21 48 -555.835 -555.8 0.000728928 6.14937 6.0211 0.0815684
22 48 -556.265 -556.196 0.00142672 5.06197 5.12796 0.0867168
23 48 -555.628 -555.489 0.00289842 6.84269 7.05022 0.0814086
24 48 -556.11 -556.028 0.00170203 5.65759 5.61188 0.0797213
25 48 -556.059 -555.968 0.00187949 5.87652 5.97922 0.0748134
26 48 -556.009 -556.047 0.000799028 5.74974 5.54445 0.0823073
27 48 -555.826 -555.748 0.00162321 6.36072 6.47893 0.0953189
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.6836 -23.6894 0.00290829 0.000647669 0.000622275 7.4732e-06
29 2 -23.6828 -23.6899 0.00352837 0.000643276 0.000616605 7.12712e-06
30 2 -23.683 -23.69 0.00352169 0.000910193 0.000881043 1.13716e-05
31 2 -23.6811 -23.691 0.00492911 1.04257e-06 0 4.15951e-07
32 2 -23.6792 -23.6905 0.00565197 0.000625158 0.000598227 7.34326e-06
33 2 -23.6779 -23.6904 0.00625271 0.000620955 0.000592572 7.86752e-06
34 2 -23.6842 -23.6892 0.00251577 0.000651053 0.000627936 6.90284e-06
35 2 -23.6817 -23.6905 0.00438389 0.000900768 0.000864014 1.28301e-05
36 2 -23.683 -23.6899 0.00343679 0.00064228 0.000615215 8.36679e-06
37 2 -23.6807 -23.6906 0.00495296 0.000630886 0.000603873 7.2337e-06
38 2 -23.6834 -23.6902 0.00340654 0.00111638 0.0010737 1.74289e-05
39 2 -23.6837 -23.6893 0.00278746 0.000920185 0.000890013 1.08137e-05
40 2 -23.6835 -23.6898 0.00315383 0.00111847 0.00108025 1.56126e-05
41 2 -23.6823 -23.6897 0.00370986 0.000905681 0.000868003 1.29423e-05
42 2 -23.6826 -23.6901 0.00372937 0.00143431 0.00137382 2.36431e-05
43 2 -23.6847 -23.6881 0.0016984 0.0006578 0.000633613 7.71052e-06
44 2 -23.6841 -23.6892 0.00258584 0.000921009 0.00088801 1.14374e-05
45 2 -23.6839 -23.6895 0.00282798 0.000916749 0.000886001 1.07058e-05
46 2 -23.6853 -23.6863 0.000507334 0.000665887 0.000640678 8.36857e-06
47 2 -23.6763 -23.6901 0.00689191 0.000872308 0.000841016 1.07701e-05
48 2 -23.6784 -23.6908 0.00622014 0.000879969 0.000850007 1.05636e-05
49 2 -23.6798 -23.6903 0.00521555 0.00109022 0.00104432 1.87465e-05
50 2 -23.6821 -23.6906 0.00424071 0.00110409 0.00105083 2.17424e-05
51 2 -23.6805 -23.6907 0.00507496 0.000630184 0.000603891 7.62983e-06
52 2 -23.6819 -23.6906 0.00433866 0.000900902 0.000859006 1.44077e-05
53 2 -23.6819 -23.6907 0.00437966 0.000899986 0.000859011 1.47065e-05
54 2 -23.681 -23.6902 0.00460961 0.000898601 0.000873005 9.19553e-06
55 2 -23.6843 -23.6889 0.00233032 0.000921865 0.000880031 1.57509e-05
56 2 -23.6784 -23.6901 0.00584675 0.000622928 0.000593997 8.16501e-06
57 2 -23.685 -23.6874 0.00124242 0.000933448 0.000903059 1.24597e-05
58 2 -23.6837 -23.6898 0.00307546 0.000914689 0.000874001 1.37907e-05
59 2 -23.6815 -23.6904 0.00445252 8.67677e-07 0 3.24068e-07
60 2 -23.6812 -23.6904 0.00459251 0.000633569 0.00060675 9.15165e-06
61 2 -23.6723 -23.6889 0.00828389 0.000855203 0.000825005 1.0603e-05
62 2 -23.6792 -23.6905 0.00568034 0.00153243 0.00147578 2.02997e-05
63 2 -23.6779 -23.6906 0.00633224 0.000621806 0.00059966 7.05937e-06
64 2 -23.6832 -23.6895 0.00315261 0.000646013 0.000619438 7.30654e-06
65 2 -23.6834 -23.6899 0.00321784 0.000912839 0.000886012 1.00633e-05
66 2 -23.6838 -23.6893 0.00274605 0.00145014 0.00139648 1.63458e-05
67 2 -23.677 -23.6905 0.0067151 0.000617709 0.000593983 6.84626e-06
68 2 -23.6755 -23.6898 0.00712244 0.000868432 0.000834059 1.37086e-05
69 2 -23.6759 -23.69 0.00707365 0.000613594 0.000589769 7.83779e-06
70 2 -23.6778 -23.6906 0.0064061 0.00061975 0.000593978 7.16826e-06
71 2 -23.6827 -23.6902 0.003747 0.00111055 0.00108432 1.07152e-05
72 2 -23.6787 -23.6906 0.00594562 0.000624019 0.000602468 6.3872e-06
73 2 -23.6823 -23.6898 0.00371332 0.000908145 0.000879069 1.17661e-05
74 2 -23.6768 -23.6903 0.0067588 7.17691e-07 0 2.12574e-07
75 2 -23.6817 -23.6906 0.00446662 0.000636611 0.000613775 6.3415e-06
76 2 -23.68 -23.6906 0.00530642 9.68298e-07 0 3.95249e-07
77 2 -23.6801 -23.6906 0.00524882 0.000890932 0.000859033 1.20984e-05
78 2 -23.6849 -23.6879 0.00150085 0.000932679 0.000901011 1.15917e-05
79 2 -23.6795 -23.6907 0.00557976 0.000887685 0.000847006 1.37318e-05
80 2 -23.6832 -23.69 0.00340429 0.000644185 0.000619447 7.19614e-06
81 2 -23.6832 -23.6896 0.00318766 0.000911539 0.000874073 1.49479e-05
82 2 -23.6818 -23.6907 0.00442282 0.000636408 0.000612376 7.22486e-06
83 2 -23.682 -23.6902 0.00409457 0.000902768 0.000875005 9.38421e-06
84 2 -23.6849 -23.6879 0.00152006 0.00114051 0.00111207 1.16093e-05
85 2 -23.6827 -23.6901 0.00370098 0.000907154 0.000868018 1.45442e-05
86 2 -23.6802 -23.6908 0.0053217 0.000629496 0.000608113 5.6732e-06
87 2 -23.6796 -23.6906 0.00549958 0.0012574 0.00121767 1.19625e-05
88 2 -23.6787 -23.6907 0.00597072 0.000624181 0.000602477 6.89507e-06
89 2 -23.6789 -23.6903 0.00569258 0.00108306 0.0010435 1.61553e-05
90 2 -23.6796 -23.6907 0.00552899 0.000626388 0.000601074 7.90354e-06
91 2 -23.682 -23.6901 0.0040269 0.000902757 0.000873023 1.12348e-05
92 2 -23.6848 -23.6884 0.00181148 0.000656595 0.00063218 7.52468e-06
93 2 -23.6843 -23.6887 0.00220067 0.00113188 0.00109247 1.6089e-05
94 2 -23.6802 -23.6905 0.00517109 0.000890921 0.000861015 1.00673e-05
95 2 -23.6829 -23.6897 0.00340116 0.000645566 0.000625129 7.04646e-06
96 2 -23.679 -23.6906 0.0058041 7.44074e-07 0 2.35167e-07
97 2 -23.6841 -23.6888 0.00232642 0.000651022 0.000625114 8.03069e-06
98 2 -23.6737 -23.6893 0.00780716 0.00086037 0.00082906 1.27551e-05
99 2 -23.6849 -23.6874 0.00123996 0.00114425 0.00112024 9.80422e-06
100 2 -23.6818 -23.6907 0.00444944 0.000635755 0.00061094 6.03908e-06
101 2 -23.6745 -23.6894 0.00744232 0.000610971 0.000588355 7.47934e-06
102 2 -23.6832 -23.69 0.00340124 0.000911485 0.000881006 1.06004e-05
103 2 -23.6759 -23.69 0.00707322 0.000869158 0.00084502 9.41357e-06
104 2 -23.6786 -23.6908 0.00608572 0.000623547 0.000599642 6.7976e-06
105 2 -23.683 -23.6898 0.00341534 0.000912109 0.000880022 1.10172e-05
106 2 -23.6788 -23.6906 0.00589079 0.00088351 0.000856001 9.57557e-06
107 2 -23.6788 -23.6906 0.00592975 0.000882109 0.000839002 1.48415e-05
108 2 -23.6844 -23.6888 0.0022013 0.000923728 0.000891019 1.20946e-05
109 2 -23.6834 -23.69 0.00329346 0.00064552 0.000619429 6.98902e-06
110 2 -23.6848 -23.6877 0.00145814 0.0011418 0.00108759 2.21365e-05
111 2 -23.6798 -23.691 0.00561077 0.000887459 0.000854004 1.13086e-05
112 2 -23.6844 -23.689 0.00230383 6.71417e-07 0 2.64476e-07
113 2 -23.6821 -23.69 0.00392327 7.37581e-07 0 2.8771e-07
114 2 -23.6794 -23.6906 0.00561829 0.000885835 0.000858001 9.72268e-06
115 2 -23.681 -23.6906 0.00479241 0.000894199 0.000868007 9.37087e-06
116 2 -23.6775 -23.6902 0.00638807 0.000618438 0.000592589 8.31242e-06
117 2 -23.6781 -23.6905 0.00617724 0.000878805 0.000850029 1.13529e-05
118 2 -23.6828 -23.6905 0.00383614 0.000906456 0.00087401 1.17952e-05
119 2 -23.6745 -23.6896 0.00758127 0.000863582 0.000832019 1.18736e-05
120 2 -23.685 -23.6874 0.00119683 0.00114401 0.00109578 1.9705e-05
121 2 -23.683 -23.6896 0.00326039 0.000646417 0.000626524 6.30173e-06
122 2 -23.6814 -23.6904 0.00451787 4.2679e-07 0 1.73027e-07
123 2 -23.6784 -23.6906 0.0060559 0.000622502 0.000598227 6.5824e-06
124 2 -23.6729 -23.6891 0.00808345 0.000857538 0.000818007 1.3916e-05
125 2 -23.6813 -23.6901 0.00444532 0.000899546 0.000874077 1.08511e-05
126 2 -23.6778 -23.6905 0.00634322 0.00062058 0.000593998 8.12941e-06
127 2 -23.6832 -23.6899 0.00333189 0.000912889 0.000886012 9.97773e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.4494 -46.4379 0.00287084 0.000705951 0.00126595 0.000157535
129 4 -46.4531 -46.4385 0.00366032 0.000716899 0.00149255 0.000204226
130 4 -46.4468 -46.4364 0.00261069 0.000486098 0.000810592 0.000110919
131 4 -46.4536 -46.4416 0.0030007 0.00085941 0.00128368 0.000124125
132 4 -46.424 -46.417 0.00176567 0.000745166 0.00118615 0.000121278
133 4 -46.4508 -46.4405 0.00256501 0.00072468 0.00121244 0.000112941
134 4 -46.4501 -46.438 0.00303256 0.00111241 0.00235823 0.000317854
135 4 -46.4624 -46.4459 0.00413955 0.00107381 0.00203395 0.000271415
136 4 -46.4474 -46.4357 0.0029129 0.000836667 0.00169085 0.000271427
137 4 -46.4523 -46.4382 0.00353405 0.000701164 0.00116005 0.000110301
138 4 -46.4364 -46.4263 0.0025263 0.000482989 0.000529702 1.49693e-05
139 4 -46.4546 -46.4433 0.00283388 0.00085505 0.00181842 0.000240504
140 4 -46.4513 -46.439 0.00308046 0.000977644 0.00141697 0.000115099
141 4 -46.4422 -46.4324 0.00243901 0.000891656 0.00101047 5.90435e-05
142 4 -46.4184 -46.4127 0.00143158 0.00109939 0.00180196 0.000191331
143 4 -46.4559 -46.4432 0.0031731 0.000693172 0.00169159 0.000210757
144 4 -46.4414 -46.4315 0.00246174 0.0011446 0.00168054 0.000134527
145 4 -46.4445 -46.4356 0.00223233 0.000708147 0.000959304 5.89754e-05
146 4 -46.4513 -46.4377 0.00339343 0.000722934 0.00121771 0.000142474
147 4 -46.4375 -46.4284 0.00226234 0.000867865 0.00206008 0.00030872
148 4 -46.4429 -46.4323 0.00266186 0.000528531 0.00062742 5.64679e-05
149 4 -46.4548 -46.4423 0.00312102 0.00086134 0.00242444 0.000411885
150 4 -46.4491 -46.4366 0.00313358 0.000482994 0.000532124 3.9069e-05
151 4 -46.4409 -46.4308 0.00251801 0.000751639 0.00139999 0.000167998
152 4 -46.4433 -46.4331 0.00254725 0.000484974 0.000727277 6.33193e-05
153 4 -46.4451 -46.4343 0.00269838 0.000711985 0.00128445 0.000158731
154 4 -46.4396 -46.4306 0.0022662 0.00072579 0.00131575 0.000143059
155 4 -46.462 -46.4457 0.00408741 0.000831992 0.00180789 0.000272999
156 4 -46.4473 -46.4359 0.00286142 0.000708937 0.0018693 0.000265594
157 4 -46.4528 -46.4421 0.00266387 0.000506991 0.000602093 3.2052e-05
158 4 -46.4468 -46.4344 0.00310014 0.000834702 0.00109298 9.51725e-05
159 4 -46.4503 -46.4363 0.00349884 0.000991387 0.00183915 0.000249123
160 4 -46.4324 -46.4239 0.00211976 0.000772807 0.00146346 0.000199177
161 4 -46.437 -46.4281 0.00221231 0.000538707 0.00085845 9.33592e-05
162 4 -46.4355 -46.4269 0.00214394 0.00100536 0.00184572 0.000245237
163 4 -46.4319 -46.4211 0.00267703 0.000912689 0.00130915 9.42214e-05
164 4 -46.441 -46.4322 0.00219873 0.000693068 0.000725311 2.44655e-05
165 4 -46.4409 -46.4294 0.00287967 0.000716045 0.00106833 9.39892e-05
166 4 -46.4597 -46.4451 0.00363758 0.000829527 0.00177604 0.000242418
167 4 -46.4458 -46.4359 0.00248008 0.00100314 0.00237607 0.000390323
168 4 -46.4515 -46.4397 0.00297048 0.000475495 0.0011194 0.000115836
169 4 -46.4361 -46.4283 0.00194458 0.00103268 0.001277 7.06283e-05
170 4 -46.4323 -46.4246 0.00193699 0.000546619 0.000803296 5.90456e-05
171 4 -46.4188 -46.413 0.00142897 0.000898111 0.00124832 7.40205e-05
172 4 -46.4459 -46.437 0.00223308 0.000846326 0.00133194 0.000169295
173 4 -46.4573 -46.4436 0.00343555 0.000700585 0.00117705 0.000122994
174 4 -46.4531 -46.4397 0.00335221 6.6812e-07 0 1.77382e-07
175 4 -46.4492 -46.4355 0.00341445 0.000865793 0.000933839 5.6362e-05
176 4 -46.4451 -46.4348 0.00258872 0.000884958 0.00117329 7.00785e-05
177 4 -46.4479 -46.4349 0.00323055 0.0010025 0.00134949 8.89772e-05
178 4 -46.4367 -46.4265 0.00254541 0.000909211 0.00124894 9.23694e-05
179 4 -46.4493 -46.437 0.00306619 0.000679125 0.000938419 7.46256e-05
180 4 -46.4388 -46.4289 0.00246523 0.000898942 0.00128635 0.000109198
181 4 -46.4541 -46.4425 0.00289786 0.000503627 0.000948555 0.000141982
182 4 -46.4405 -46.4287 0.0029535 0.00075357 0.00142432 0.000169203
183 4 -46.4443 -46.4334 0.00272515 0.000890889 0.00127638 0.000103744
184 4 -46.4526 -46.4388 0.00344295 0.000685467 0.000818694 3.69328e-05
185 4 -46.4548 -46.442 0.00319339 0.000700171 0.00188774 0.000267318
186 4 -46.4495 -46.439 0.00260561 0.000678147 0.000821568 5.23158e-05
187 4 -46.4485 -46.437 0.00289113 0.000857523 0.00148232 0.000180914
188 4 -46.4375 -46.4272 0.00257456 0.000876527 0.00129389 0.00010154
189 4 -46.4513 -46.438 0.00331398 0.000990059 0.00162729 0.000175308
190 4 -46.4281 -46.4201 0.00199567 0.0011577 0.00239524 0.000365991
191 4 -46.4606 -46.4452 0.003837 0.000686904 0.00121933 0.000128084
192 4 -46.459 -46.446 0.00324545 0.000681906 0.00130533 0.000140551
193 4 -46.4472 -46.4345 0.00318391 0.000703325 0.000832334 6.71469e-05
194 4 -46.4565 -46.4446 0.00297437 0.000496973 0.000974421 8.59593e-05
195 4 -46.454 -46.4418 0.00305923 0.000861251 0.00133923 0.000139981
196 4 -46.4493 -46.4364 0.00322821 0.00100348 0.00178674 0.000204119
197 4 -46.4599 -46.4464 0.00336147 0.000488594 0.000658878 6.59825e-05
198 4 -46.4657 -46.4498 0.00397435 0.000939512 0.00213506 0.000314715
199 4 -46.4346 -46.4272 0.00185737 0.000768199 0.00105079 7.24003e-05
200 4 -46.4362 -46.4279 0.00207578 0.000764248 0.00148767 0.000183404
201 4 -46.4557 -46.44 0.00392565 0.000500079 0.000757203 5.81859e-05
202 4 -46.4484 -46.4372 0.00278471 0.000707295 0.00150559 0.000180044
203 4 -46.4316 -46.4226 0.00224688 0.000734471 0.00160171 0.000261614
204 4 -46.4573 -46.4435 0.00344399 0.000977177 0.0015903 0.000170205
205 4 -46.4514 -46.4399 0.00287166 0.000865804 0.00153049 0.000153645
206 4 -46.4496 -46.4377 0.00297366 0.00111944 0.00244025 0.000407601
207 4 -46.4584 -46.4456 0.00320624 0.000675364 0.00113392 0.000120243
208 4 -46.4513 -46.4391 0.00304051 0.000989414 0.00183073 0.000246335
209 4 -46.4582 -46.4431 0.00379353 0.00047494 0.000576687 2.88114e-05
210 4 -46.4536 -46.4397 0.00347025 0.000695452 0.00120417 0.000116131
211 4 -46.4482 -46.4364 0.00294552 0.000732136 0.00146166 0.000228756
212 4 -46.4366 -46.4266 0.00251663 0.000729658 0.00135962 0.00012567
213 4 -46.4448 -46.434 0.00270084 0.000867663 0.00139113 0.00015483
214 4 -46.4473 -46.4363 0.00275621 0.00111245 0.00250335 0.000321808
215 4 -46.4441 -46.4345 0.00239777 0.000865618 0.00104164 5.02562e-05
216 4 -46.4509 -46.4388 0.00303986 0.000845359 0.00109829 8.7229e-05
217 4 -46.4511 -46.4403 0.00270648 0.000488249 0.000606989 5.8413e-05
218 4 -46.4346 -46.4229 0.00292812 0.00049667 0.000736524 7.5806e-05
219 4 -46.426 -46.4181 0.00199013 0.00104897 0.00202841 0.000248186
220 4 -46.4534 -46.4405 0.00322754 0.000699583 0.00115819 0.000137852
221 4 -46.4158 -46.4098 0.00148273 0.000752798 0.00175957 0.000239292
222 4 -46.4549 -46.4403 0.00364921 0.000500557 0.000953404 0.00010693
223 4 -46.45 -46.4377 0.00306091 0.00068175 0.00092618 7.40659e-05
224 4 -46.4253 -46.4165 0.00219725 0.000557412 0.000757366 5.99908e-05
225 4 -46.4538 -46.4403 0.0033853 0.000695278 0.000772539 1.89679e-05
226 4 -46.4528 -46.4384 0.00359444 0.000507407 0.000561202 1.70485e-05
227 4 -46.4537 -46.4389 0.00369968 0.000692791 0.00165088 0.000216084
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.739 -279.069 0.0137214 2.28461 1.75635 0.0475103
229 24 -279.901 -279.784 0.00488263 0.948114 0.905767 0.0240914
230 24 -279.993 -279.902 0.0038074 0.279398 0.00156595 0.0112782
231 24 -279.633 -279.584 0.0020128 1.57338 1.03557 0.0551458
232 24 -279.901 -279.784 0.00488328 0.948103 0.90564 0.0241204
233 24 -279.181 -279.302 0.00505653 2.38912 1.77197 0.0627811
234 24 -279.589 -279.556 0.00139286 1.95106 1.40563 0.0537292
235 24 -279.01 -279.247 0.00986874 1.5761 0.481396 0.0818632
236 24 -279.181 -279.302 0.00505632 2.38912 1.77195 0.0627816
237 24 -279.01 -279.247 0.00986239 1.57529 0.480948 0.0819255
238 24 -279.993 -279.896 0.00404063 0.280727 0.0106055 0.0112609
239 24 -279.633 -279.584 0.00202367 1.57228 1.03584 0.0551122
240 24 -278.861 -279.124 0.0109865 2.38527 1.80955 0.0623882
241 24 -279.292 -279.379 0.00364417 1.77897 0.898269 0.0765434
242 24 -279.292 -279.379 0.00364671 1.77893 0.898081 0.0765504
243 24 -278.861 -279.124 0.0109866 2.38527 1.80952 0.062384
244 24 -279.993 -279.902 0.0038074 0.279398 0.00157037 0.0112776
245 24 -279.906 -279.793 0.00472808 0.836355 0.839261 0.0242452
246 24 -279.993 -279.896 0.00404063 0.280727 0.0106024 0.0112613
247 24 -278.897 -279.206 0.0128969 1.38913 0.00532652 0.0664659
248 24 -279.589 -279.556 0.00139304 1.95106 1.40563 0.0537283
249 24 -279.906 -279.793 0.00472853 0.836369 0.839263 0.0242475
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.145 -345.176 0.0010271 2.71732 1.0574 0.139204
251 30 -346.822 -346.362 0.0153502 1.63224 1.22028 0.101063
252 30 -346.307 -345.796 0.0170526 2.43625 2.11286 0.117159
253 30 -344.886 -345.165 0.00928628 3.31478 1.76583 0.157597
254 30 -346.968 -346.594 0.0124697 1.32823 0.0114887 0.0867336
255 30 -346.795 -346.396 0.0132845 1.74371 0.995468 0.0978571
256 30 -345.096 -345.319 0.00743517 3.75513 1.77204 0.18049
257 30 -345.649 -345.595 0.00180031 3.42996 1.51601 0.166927
258 30 -346.286 -345.986 0.010002 2.70767 1.40625 0.135567
259 30 -345.707 -345.384 0.0107792 2.46424 0.963574 0.133779
260 30 -346.967 -346.583 0.0128226 1.329 0.0126741 0.0867365
261 30 -345.332 -345.452 0.00400189 4.51604 2.78772 0.151962
262 30 -346.968 -346.594 0.0124699 1.32821 0.0114883 0.0867329
263 30 -345.595 -345.282 0.0104251 2.92412 1.87314 0.130021
264 30 -346.158 -345.929 0.00765616 3.4277 2.10087 0.132999
265 30 -344.685 -345.112 0.0142137 4.88044 3.35807 0.15178
266 30 -346.815 -346.367 0.0149273 1.70099 1.3358 0.101386
267 30 -346.967 -346.583 0.0128209 1.32898 0.0125474 0.0867375
268 30 -344.53 -344.914 0.0127893 4.31011 3.44183 0.129385
269 30 -346.348 -345.837 0.0170505 2.1781 1.60877 0.11779
270 30 -344.915 -344.984 0.0023165 3.51987 2.54263 0.122055
271 30 -346.785 -346.394 0.0130511 1.94198 1.21168 0.0989956
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.74 -1105.6 0.00857343 31.1594 31.3985 0.582325
273 100 -1099 -1099.67 0.00676668 34.3263 32.0317 0.635215
274 100 -1123.75 -1121.32 0.0243484 23.6989 20.8108 0.483998
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.993 -279.912 0.00338219 0.280727 0.00275309 0.0116292
276 48 -551.094 -555.359 0.0888542 6.53105 0.00302063 0.194621
277 40 -458.209 -459.216 0.0251705 5.604 5.04614 0.109692
278 40 -459.857 -461.144 0.0321787 2.68785 0.00558274 0.0816426
279 24 -279.896 -279.635 0.0108802 1.23634 1.2888 0.00864225
280 30 -346.968 -346.593 0.0125029 1.32822 0.0084462 0.0866775
281 30 -345.888 -345.745 0.00477303 3.99163 3.12496 0.0860854
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.4673 -66.9907 0.065428 6.80115e-15 0 1.22067e-15
283 8 -72.6769 -72.9578 0.035115 1.60426e-14 0 2.82558e-15
284 8 -94.2069 -94.1457 0.00764329 7.36297e-15 0 1.24946e-15
285 8 -94.4396 -94.5547 0.0143853 8.90085e-15 0 1.33634e-15
286 8 -79.3984 -79.4384 0.00499102 1.22881e-14 0 1.89164e-15
287 8 -69.3888 -69.6278 0.0298751 5.12227e-15 0 8.03791e-16
288 8 -83.0545 -82.6049 0.0561951 5.71162e-15 0 8.81384e-16
289 8 14.3691 14.8905 0.0651675 5.80351e-14 0 9.85384e-15
290 8 -94.1337 -94.3676 0.0292366 2.49065e-14 0 3.32602e-15
291 8 -89.386 -89.2482 0.0172277 6.52806e-15 0 1.091e-15
292 8 -87.4961 -87.212 0.035517 7.90352e-15 0 1.334e-15
293 8 -93.4213 -93.669 0.0309556 2.8402e-15 0 4.74189e-16
294 8 -8.0522 -7.98917 0.0078795 9.16335e-14 0 1.52804e-14
295 8 -85.3769 -84.9828 0.0492626 2.43261e-15 0 3.82362e-16
296 8 -92.3732 -92.5364 0.0204009 2.21579e-14 0 3.18886e-15
297 8 -26.5715 -26.7761 0.025579 6.00309e-14 0 9.60937e-15
298 8 -77.9086 -77.5441 0.0455643 3.70549e-15 0 5.97142e-16
299 8 -80.5556 -80.1142 0.0551722 5.73376e-15 0 9.98622e-16
300 8 -41.8348 -42.143 0.0385292 3.20097e-14 0 4.73857e-15
301 8 -91.0206 -91.0407 0.00250306 8.47509e-15 0 1.42334e-15
302 8 -84.7686 -84.4992 0.033672 2.90186e-14 0 5.54396e-15
303 8 -60.7123 -61.8252 0.139108 1.25636e-14 0 2.27068e-15
304 8 -91.5812 -91.1569 0.0530403 4.29274e-15 0 7.36752e-16
305 8 -54.2863 -54.6587 0.046552 9.42406e-14 0 1.65712e-14
306 8 -72.2925 -72.2773 0.00190686 2.31607e-15 0 3.28134e-16
307 8 -75.1436 -74.9233 0.0275364 2.91456e-15 0 5.09575e-16
308 8 -64.4177 -64.7981 0.0475455 1.12021e-14 0 1.79631e-15
309 8 -93.3005 -93.0483 0.0315191 9.59342e-15 0 1.49514e-15
310 8 -63.5634 -64.387 0.102956 4.42956e-15 0 7.38161e-16
311 8 -88.8121 -88.3529 0.0574075 8.94043e-15 0 1.52789e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.3892 -16.7636 0.187205 7.21245e-16 0 2.61365e-16
313 2 16.1962 16.3141 0.0589493 4.77022e-14 0 1.65487e-14
314 2 -21.2423 -21.2091 0.0166167 1.40887e-15 0 4.89193e-16
315 2 -15.8056 -15.7805 0.0125395 1.6618e-14 0 6.47554e-15
316 2 -19.0554 -19.0022 0.0266053 5.28494e-15 0 1.63309e-15
317 2 -22.6742 -22.6206 0.0267951 2.41074e-15 0 9.34438e-16
318 2 4.04247 4.09689 0.0272057 1.87884e-14 0 5.76506e-15
319 2 56.2104 56.2628 0.0261867 6.69837e-14 0 2.45841e-14
320 2 -22.5581 -22.5851 0.0135044 3.60204e-15 0 1.45948e-15
321 2 -21.76 -21.7955 0.0177623 1.69627e-15 0 6.15249e-16
322 2 33.3076 33.1101 0.0987747 5.21202e-14 0 1.64492e-14
323 2 -20.8216 -20.886 0.0322145 1.16342e-15 0 3.19189e-16
324 2 -23.5524 -23.6013 0.024475 2.20946e-15 0 6.80563e-16
325 2 -23.1715 -23.2073 0.0179194 9.95189e-16 0 3.6815e-16
326 2 -19.7818 -19.8981 0.0581661 2.67319e-15 0 1.02696e-15
327 2 -23.4503 -23.4055 0.0224048 9.38941e-16 0 2.77267e-16
328 2 -4.65302 -4.78132 0.0641497 2.67125e-14 0 7.50094e-15
329 2 -18.6754 -18.8649 0.0947886 4.93394e-16 0 1.66533e-16
330 2 -17.5344 -17.8131 0.139334 6.15805e-16 0 2.28983e-16
331 2 -11.0484 -11.1972 0.0744104 4.53587e-15 0 1.41871e-15
332 2 -23.6849 -23.6967 0.00589767 1.74378e-15 0 6.62953e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.1335 -19.076 0.0143713 9.95221e-15 0 2.3413e-15
334 4 -35.2607 -34.8736 0.0967718 1.29631e-15 0 3.05763e-16
335 4 -43.9337 -43.95 0.00408462 1.73828e-15 0 3.73833e-16
336 4 -41.0369 -40.9919 0.011249 1.72123e-15 0 3.94433e-16
337 4 -43.4224 -43.4539 0.00787529 1.97957e-14 0 5.67221e-15
338 4 -42.6738 -42.6861 0.0030673 1.60481e-15 0 4.1908e-16
339 4 -33.5885 -33.2247 0.0909713 1.09395e-15 0 2.65124e-16
340 4 -27.0116 -26.8627 0.0372319 7.06984e-15 0 1.82673e-15
341 4 -25.5901 -25.5199 0.0175521 3.42537e-16 0 9.54098e-17
342 4 3.44188 3.46307 0.0052973 1.16285e-14 0 2.70976e-15
343 4 -31.9072 -31.5959 0.0778171 1.02769e-15 0 2.631e-16
344 4 -45.0603 -45.1005 0.0100509 2.42434e-15 0 5.28287e-16
345 4 -46.0395 -46.0523 0.00318514 1.33098e-15 0 3.0242e-16
346 4 -30.243 -30.0012 0.0604449 7.30564e-16 0 1.45717e-16
347 4 -22.9581 -22.8504 0.026921 4.1909e-16 0 1.13408e-16
348 4 -9.12981 -9.16469 0.00872114 1.47823e-14 0 2.76428e-15
349 4 -24.2176 -24.1503 0.0168197 7.7165e-16 0 1.98048e-16
350 4 -46.4476 -46.4268 0.00519436 2.51211e-15 0 6.32596e-16
351 4 -28.6207 -28.4511 0.0423913 6.98526e-15 0 1.94809e-15
352 4 40.3151 40.3416 0.00660594 1.74766e-14 0 3.76111e-15
353 4 19.512 19.6179 0.0264767 3.63112e-14 0 8.49088e-15
354 4 -27.0632 -26.9544 0.0271971 4.49575e-16 0 1.02782e-16
355 4 -46.3682 -46.3237 0.0111189 4.76554e-15 0 1.33111e-15
356 4 -45.8728 -45.8289 0.0109636 1.06337e-14 0 3.03866e-15
357 4 -38.4714 -38.1603 0.0777721 8.22085e-16 0 1.74195e-16
358 4 -33.0676 -32.9197 0.0369766 1.19924e-14 0 3.0375e-15
359 4 -41.3451 -41.2727 0.0181136 1.512e-15 0 3.37311e-16
360 4 -39.9583 -39.7533 0.0512411 2.55818e-15 0 6.1032e-16
361 4 -37.662 -37.5474 0.0286335 2.8716e-15 0 7.25837e-16
362 4 -36.8971 -36.526 0.0927827 2.11965e-15 0 4.87168e-16
363 4 -45.0333 -45.0161 0.00431236 1.72645e-15 0 3.55907e-16

392
examples/PACKAGES/pod/Ta/original/training_errors.txt
View File

@ -1,392 +0,0 @@
**************** Begin of Error Analysis for the Training Data Set ****************
----------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
----------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
----------------------------------------------------------------------------------------
All files 363 4224 0.012915 0.025804 0.122413 0.259832
----------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************
788831679882 0.22596574566215233
13 54 -633.0715327009289 -632.575826 0.009179753720904618 13.38722265501089 14.55977161807516 0.20468605527789657
14 54 -630.8934957013136 -630.450212 0.00820895743173314 16.55208944443588 16.963407263806737 0.23634113002474197
15 54 -632.0720278042794 -631.669379 0.007456459338506512 15.243544796485848 16.057573148572235 0.22775531956339234
16 54 -632.8026455263257 -632.431277 0.006877194931957075 14.211466435280192 14.698107183802986 0.20251384106548556
17 54 -631.6802089987114 -630.960068 0.013335944420580963 14.712341572501606 15.9907314848333 0.22814956015777796
18 54 -625.0384776380735 -623.378198 0.030745919223582625 23.402147660411995 24.67640432462571 0.3498682719546935
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048116876 -555.899463 0.0014675377434916943 6.076723570111619 6.084617062577644 0.07097225784702979
20 48 -555.951372548151 -555.922478 0.0006019697531461551 6.2768081019916835 6.297071211051453 0.09304008044815221
21 48 -555.8352575499124 -555.800269 0.0007289281231758574 6.149373520912313 6.021098635803518 0.08156835371452154
22 48 -556.264633536616 -556.196151 0.001426719512833093 5.061971931845687 5.127955094071613 0.08671676499791757
23 48 -555.6280533698074 -555.488929 0.002898424370987603 6.842691133180262 7.050223458554702 0.08140862181092728
24 48 -556.1096232742261 -556.027926 0.001702026546378003 5.657586147563364 5.611881174158804 0.07972132849870538
25 48 -556.0586145386251 -555.968399 0.0018794903880229679 5.876517215034847 5.9792171885302 0.07481336723660771
26 48 -556.0087786403584 -556.047132 0.0007990283258673495 5.749737368137966 5.544452585448 0.08230729255875535
27 48 -555.8257619385125 -555.747848 0.001623207052344829 6.360724142487831 6.478925680043952 0.09531890330655125
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425870703 -23.689367 0.0029082870646490733 0.0006476690575858367 0.0006222748588847215 7.473202465972632e-06
29 2 -23.682831250985068 -23.689888 0.0035283745074661255 0.0006432761410594883 0.0006166052221640683 7.127119889921843e-06
30 2 -23.68295261410514 -23.689996 0.0035216929474302106 0.0009101925662864486 0.0008810425642385276 1.1371569512601517e-05
31 2 -23.68109878556856 -23.690957 0.004929107215719597 1.0425659384788981e-06 0 4.159514899757776e-07
32 2 -23.67921705717492 -23.690521 0.0056519714125400355 0.0006251577874012628 0.0005982273815197694 7.343256150490267e-06
33 2 -23.677874583472594 -23.69038 0.00625270826370361 0.00062095497898275 0.0005925723584508478 7.867519675216074e-06
34 2 -23.6841704589039 -23.689202 0.0025157705480509662 0.00065105331276946 0.000627936302502093 6.902838703482664e-06
35 2 -23.681714227252602 -23.690482 0.004383886373698687 0.0009007678977100699 0.0008640138887772579 1.283008438887509e-05
36 2 -23.683028429510685 -23.689902 0.0034367852446575142 0.0006422803112311378 0.0006152154094299004 8.366792464983462e-06
37 2 -23.6806570887259 -23.690563 0.004952955637049783 0.0006308861563057257 0.0006038725030997851 7.233699575636146e-06
38 2 -23.683393925997237 -23.690207 0.0034065370013820484 0.0011163849179818635 0.001073697350280795 1.7428867349106362e-05
39 2 -23.68371008257683 -23.689285 0.0027874587115856997 0.0009201854843382352 0.0008900134830439369 1.0813703906487712e-05
40 2 -23.68346034114315 -23.689768 0.0031538294284256807 0.00111846897685263 0.0010802490453594485 1.5612628959590345e-05
41 2 -23.682260284259943 -23.68968 0.003709857870028088 0.0009056805302655977 0.0008680034562143172 1.2942257805658773e-05
42 2 -23.682615253379613 -23.690074 0.0037293733101932958 0.0014343132297784118 0.001373818765339883 2.3643102859328914e-05
43 2 -23.684711203375635 -23.688108 0.0016983983121825474 0.0006578004786186436 0.0006336134468270066 7.710524799830309e-06
44 2 -23.684069319484173 -23.689241 0.0025858402579128636 0.0009210090529700734 0.0008880101350772974 1.1437392338765193e-05
45 2 -23.68386403429901 -23.68952 0.0028279828504960136 0.0009167488408088467 0.0008860011286674525 1.0705797027921928e-05
46 2 -23.68526333146192 -23.686278 0.0005073342690415927 0.0006658872988671218 0.0006406777661195993 8.36856627586386e-06
47 2 -23.67631317236487 -23.690097 0.006891913817565154 0.0008723081514172377 0.0008410160521654744 1.0770082666077829e-05
48 2 -23.678370717714195 -23.690811 0.006220141142902591 0.0008799687102674024 0.0008500070587942196 1.0563635552242853e-05
49 2 -23.679834898508396 -23.690266 0.0052155507458024886 0.0010902204292618067 0.0010443227470470994 1.874653473968389e-05
50 2 -23.682115571308692 -23.690597 0.004240714345653984 0.0011040891210648818 0.0010508330029076933 2.1742363147792253e-05
51 2 -23.680523087870444 -23.690673 0.005074956064778036 0.000630183981831036 0.0006038907185907066 7.629834708275195e-06
52 2 -23.681873678512023 -23.690551 0.004338660743988143 0.0009009015542908148 0.0008590064027700842 1.440773738710985e-05
53 2 -23.681933670485666 -23.690693 0.004379664757166779 0.0008999859731830617 0.00085901105930017 1.470646925159562e-05
54 2 -23.68099077081811 -23.69021 0.004609614590945554 0.0008986014357025996 0.0008730051546239576 9.195531333739143e-06
55 2 -23.684282362276768 -23.688943 0.002330318861615055 0.0009218653993932457 0.0008800306812833288 1.5750860585301795e-05
56 2 -23.678442500654533 -23.690136 0.005846749672732798 0.0006229280871451299 0.0005939966329870902 8.165007223830977e-06
57 2 -23.68495916614089 -23.687444 0.00124241692955529 0.0009334481690595128 0.0009030592450110901 1.2459660908648988e-05
58 2 -23.683650087876266 -23.689801 0.003075456061866433 0.0009146886841941287 0.0008740011441640107 1.3790679320395695e-05
59 2 -23.681502954642788 -23.690408 0.004452522678606741 8.676768014521845e-07 0 3.240680357180156e-07
60 2 -23.681176989614855 -23.690362 0.0045925051925728155 0.0006335685039811492 0.0006067503605272931 9.151646931630158e-06
61 2 -23.67231321945796 -23.688881 0.008283890271020056 0.0008552029601172265 0.000825005454527423 1.0602957255903e-05
62 2 -23.679154318342988 -23.690515 0.005680340828506658 0.0015324336829488016 0.0014757797938717012 2.029966024473066e-05
63 2 -23.67788652756 -23.690551 0.006332236220000453 0.0006218059521336938 0.000599659903612039 7.059368949811316e-06
64 2 -23.683181776619797 -23.689487 0.0031526116901012813 0.0006460132811192668 0.0006194384553771262 7.306537483627272e-06
65 2 -23.68342432503348 -23.68986 0.0032178374832589896 0.0009128387002204377 0.0008860124152629014 1.0063319594441135e-05
66 2 -23.683795899227192 -23.689288 0.0027460503864045194 0.001450141550151461 0.0013964791441335596 1.634580045254507e-05
67 2 -23.677026792972494 -23.690457 0.006715103513752041 0.0006177094649735981 0.000593983164744591 6.846257283011383e-06
68 2 -23.67554712068562 -23.689792 0.0071224396571896165 0.0008684321314316724 0.0008340587509282545 1.3708587723423753e-05
69 2 -23.67585869416982 -23.690006 0.007073652915090989 0.0006135944904528891 0.0005897694464788762 7.837786523368688e-06
70 2 -23.677758808419068 -23.690571 0.006406095790465471 0.0006197498785829644 0.0005939781140749213 7.168261918309821e-06
71 2 -23.68271900066446 -23.690213 0.0037469996677703676 0.0011105542694374456 0.0010843154522554772 1.0715206022060116e-05
72 2 -23.678725752604983 -23.690617 0.005945623697508395 0.0006240186382537616 0.000602468256425183 6.3872007005133655e-06
73 2 -23.6823343523577 -23.689761 0.003713323821150638 0.0009081453888991003 0.0008790688255193674 1.1766127655735999e-05
74 2 -23.67675240141474 -23.69027 0.006758799292631679 7.176913987210446e-07 0 2.12574413801115e-07
75 2 -23.681665763520925 -23.690599 0.004466618239536757 0.0006366113360880023 0.0006137752031485143 6.341503415279683e-06
76 2 -23.679997159043964 -23.69061 0.00530642047801777 9.682976222354027e-07 0 3.95248977406801e-07
77 2 -23.680105354448067 -23.690603 0.005248822775966389 0.0008909316166768805 0.0008590331774733733 1.2098381545860206e-05
78 2 -23.684906304132674 -23.687908 0.0015008479336628966 0.0009326791299148342 0.0009010105437784844 1.1591748108591178e-05
79 2 -23.679528470489043 -23.690688 0.005579764755479388 0.0008876851808883372 0.0008470064934816027 1.3731786171094297e-05
80 2 -23.683179410729394 -23.689988 0.0034042946353025627 0.0006441846338723107 0.0006194465271514563 7.1961422008900235e-06
81 2 -23.68323767887322 -23.689613 0.003187660563391148 0.000911539260045089 0.0008740732234773012 1.4947897101581507e-05
82 2 -23.681832361670452 -23.690678 0.004422819164773273 0.0006364078255269651 0.000612375701673409 7.224857414234128e-06
83 2 -23.681980869138968 -23.69017 0.004094565430515118 0.0009027683579925812 0.0008750051428420292 9.384207567534968e-06
84 2 -23.684851886193808 -23.687892 0.0015200569030966449 0.001140506675322703 0.0011120701416727273 1.1609332540479138e-05
85 2 -23.68273004790722 -23.690132 0.0037009760463888597 0.0009071538248319576 0.0008680184329840007 1.454415433632293e-05
86 2 -23.680199604697524 -23.690843 0.005321697651238466 0.0006294962233690336 0.0006081134762525825 5.6732001408584885e-06
87 2 -23.67959883199845 -23.690598 0.005499584000775215 0.0012573990108438284 0.0012176748334428202 1.1962458029603594e-05
88 2 -23.67871455068198 -23.690656 0.0059707246590097185 0.000624180565421611 0.0006024765555604633 6.895065883230813e-06
89 2 -23.678868845590383 -23.690254 0.005692577204808202 0.001083056053004203 0.0010434960469498675 1.6155317554558272e-05
90 2 -23.679636012535088 -23.690694 0.0055289937324563 0.0006263875524892906 0.0006010740387007244 7.903535139955976e-06
91 2 -23.682043199587856 -23.690097 0.004026900206072881 0.0009027574326652939 0.0008730234819293235 1.1234807382605379e-05
92 2 -23.684779030712473 -23.688402 0.0018114846437633503 0.0006565952380415012 0.0006321803540129985 7.524678079399519e-06
93 2 -23.684267663779217 -23.688669 0.002200668110392101 0.0011318841016925748 0.0010924742559895863 1.6088963976760597e-05
94 2 -23.68019582704925 -23.690538 0.0051710864753751196 0.0008909214322676667 0.0008610145178799253 1.0067268099519578e-05
95 2 -23.682919676419335 -23.689722 0.003401161790332452 0.0006455663952525445 0.0006251287867311823 7.046462288096554e-06
96 2 -23.678972792308603 -23.690581 0.005804103845699515 7.440743949848712e-07 0 2.3516678477281927e-07
97 2 -23.684102154533484 -23.688755 0.0023264227332582266 0.0006510215379128504 0.0006251143895320279 8.03069468430952e-06
98 2 -23.673697689478917 -23.689312 0.007807155260541876 0.0008603704952255709 0.0008290597083443387 1.2755092260019483e-05
99 2 -23.684908080566455 -23.687388 0.0012399597167718213 0.001144248915827952 0.0011202374748239769 9.804222494252997e-06
100 2 -23.681765120905837 -23.690664 0.004449439547082434 0.0006357549958297862 0.000610940258945177 6.0390806895476916e-06
101 2 -23.674525358394398 -23.68941 0.007442320802800495 0.0006109707408386922 0.0005883553348105209 7.4793425619925645e-06
102 2 -23.68323252764731 -23.690035 0.003401236176346245 0.0009114851137682985 0.0008810062428836699 1.0600378450022546e-05
103 2 -23.67586856734798 -23.690015 0.007073216326009657 0.0008691580453892405 0.0008450195264016091 9.413573330406284e-06
104 2 -23.67858055963432 -23.690752 0.006085720182840149 0.0006235473982281697 0.0005996415596004001 6.797600674189736e-06
105 2 -23.682994318153696 -23.689825 0.003415340923151433 0.0009121092546003816 0.0008800215906442294 1.1017203872041537e-05
106 2 -23.678780424169062 -23.690562 0.00589078791546882 0.0008835102767577758 0.0008560011682235019 9.57557314164176e-06
107 2 -23.678762498787666 -23.690622 0.0059297506061675165 0.0008821088545152495 0.000839001787840765 1.4841538877603512e-05
108 2 -23.68436139625193 -23.688764 0.002201301874034556 0.0009237282454738882 0.0008910185183260783 1.2094602463975397e-05
109 2 -23.68342408850919 -23.690011 0.0032934557454034064 0.0006455203491293563 0.000619428769109088 6.98902383656154e-06
110 2 -23.68477972122986 -23.687696 0.0014581393850701119 0.001141797415607769 0.0010875899962761704 2.2136531478538103e-05
111 2 -23.679797456246757 -23.691019 0.005610771876622067 0.0008874593613114669 0.0008540035128733372 1.130857861507519e-05
112 2 -23.684417341353218 -23.689025 0.0023038293233916818 6.714174522777155e-07 0 2.6447613110969155e-07
113 2 -23.68210545627243 -23.689952 0.0039232718637851605 7.375812099541191e-07 0 2.8771010336109637e-07
114 2 -23.67937342121791 -23.69061 0.005618289391044584 0.0008858347636687362 0.0008580011655003739 9.722681900599332e-06
115 2 -23.681010184532678 -23.690595 0.004792407733660298 0.0008941992385611828 0.0008680069124148724 9.370871049110094e-06
116 2 -23.677454858911663 -23.690231 0.006388070544169011 0.0006184384204762087 0.0005925892337867774 8.312416577807007e-06
117 2 -23.678114521142646 -23.690469 0.006177239428676984 0.0008788046632862156 0.0008500294112558695 1.1352891900369373e-05
118 2 -23.68280972297988 -23.690482 0.0038361385100600387 0.0009064558979905426 0.0008740102974221756 1.1795188162850338e-05
119 2 -23.674450464454463 -23.689613 0.007581267772769351 0.0008635816745412191 0.0008320192305469868 1.1873610383155762e-05
120 2 -23.68503233996479 -23.687426 0.0011968300176050661 0.0011440058779962155 0.0010957773496472721 1.9704964805022566e-05
121 2 -23.683041229869207 -23.689562 0.00326038506539561 0.0006464166251567606 0.0006265237425668717 6.3017250652439395e-06
122 2 -23.681364260854394 -23.6904 0.004517869572802979 4.267895513727975e-07 0 1.7302665676657893e-07
123 2 -23.67844920545775 -23.690561 0.006055897271124877 0.0006225017984815662 0.0005982273815197696 6.582395315889613e-06
124 2 -23.672940099838645 -23.689107 0.008083450080677679 0.0008575379633320329 0.0008180073349304395 1.3916025476087489e-05
125 2 -23.681254362918267 -23.690145 0.004445318540867049 0.0008995456402009179 0.0008740766556772925 1.0851089314314152e-05
126 2 -23.677795566957354 -23.690482 0.006343216521322859 0.0006205800328841651 0.0005939983164959308 8.129410193475647e-06
127 2 -23.68320022578256 -23.689864 0.003331887108720011 0.0009128887439114475 0.0008860124152629013 9.977733327279019e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.4494193788131 -46.437936 0.0028708447032741446 0.0007059505053885127 0.0012659494460680492 0.00015753512147204617
129 4 -46.45314527738154 -46.438504 0.003660319345383911 0.0007168985568574839 0.0014925494966666934 0.00020422649268544686
130 4 -46.44682076252645 -46.436378 0.0026106906316130107 0.0004860981313754768 0.0008105923759819111 0.00011091932991902225
131 4 -46.45355378649127 -46.441551 0.003000696622818211 0.0008594099341804174 0.0012836751925623551 0.0001241247294446549
132 4 -46.424019682711425 -46.416957 0.0017656706778570452 0.0007451662112582353 0.0011861458594962088 0.00012127805750688894
133 4 -46.450755053203025 -46.440495 0.0025650133007566467 0.0007246800313445777 0.001212440514004708 0.00011294088474548434
134 4 -46.45010223124108 -46.437972 0.00303255781027012 0.0011124126116025341 0.0023582264522305743 0.00031785391986518114
135 4 -46.462418209003204 -46.44586 0.004139552250800094 0.00107381181854312 0.0020339498518891753 0.0002714150951559122
136 4 -46.44739559031944 -46.435744 0.0029128975798595746 0.0008366669207105538 0.0016908494906407252 0.00027142702445569667
137 4 -46.45234519520889 -46.438209 0.0035340488022228556 0.0007011638058533651 0.0011600499989224602 0.0001103010453870197
138 4 -46.436395199027544 -46.42629 0.002526299756885564 0.00048298895433741644 0.0005297018029042378 1.4969276487071993e-05
139 4 -46.45463652235059 -46.443301 0.0028338805876479967 0.0008550496508364957 0.0018184215682838787 0.0002405038890252092
140 4 -46.45132385757796 -46.439002 0.0030804643944897236 0.0009776437598961207 0.00141697353539154 0.00011509877924322904
141 4 -46.44219404560772 -46.432438 0.002439011401930813 0.0008916562148978502 0.0010104691979471716 5.904352013269665e-05
142 4 -46.4183803194313 -46.412654 0.0014315798578241612 0.0010993862549655623 0.0018019597664764885 0.00019133119065125543
143 4 -46.45592339931157 -46.443231 0.0031730998278938216 0.0006931717397730525 0.0016915909671075926 0.00021075721352888598
144 4 -46.441359969925095 -46.431513 0.002461742481273177 0.00114459713264637 0.001680544852123858 0.00013452706891779116
145 4 -46.44453730606432 -46.435608 0.002232326516079297 0.0007081471783940945 0.0009593039143045338 5.8975383845962045e-05
146 4 -46.45126272022748 -46.437689 0.003393430056870983 0.0007229338512642604 0.00121770850370686 0.0001424744538495539
147 4 -46.43749637350602 -46.428447 0.002262343376505882 0.0008678647525589741 0.002060081551783812 0.00030871963549381626
148 4 -46.442902438739466 -46.432255 0.002661859684867096 0.0005285309397325994 0.0006274201144368897 5.646789680781436e-05
149 4 -46.45479908188501 -46.442315 0.003121020471251512 0.0008613398121278193 0.002424436841825334 0.00041188527374778515
150 4 -46.44914733835431 -46.436613 0.00313358458857671 0.000482993555881875 0.0005321240456885968 3.906904245967944e-05
151 4 -46.440897049885194 -46.430825 0.0025180124712989027 0.0007516389807000638 0.0013999871427981042 0.00016799849374581183
152 4 -46.443309012311516 -46.43312 0.0025472530778785085 0.0004849740517447262 0.0007272771136231361 6.331929275807528e-05
153 4 -46.44514050639737 -46.434347 0.002698376599342467 0.0007119851114241111 0.0012844516339668068 0.0001587305588420725
154 4 -46.43963781193797 -46.430573 0.002266202984491983 0.0007257899000965007 0.0013157461761297276 0.00014305890589901756
155 4 -46.462014638087226 -46.445665 0.004087409521806862 0.0008319923087517058 0.0018078915896701322 0.000272999488782917
156 4 -46.44734366301344 -46.435898 0.002861415753359964 0.0007089367207240735 0.0018693009388538807 0.0002655935695503647
157 4 -46.45276248978376 -46.442107 0.0026638724459395746 0.000506991072003315 0.0006020930160697763 3.205203973929671e-05
158 4 -46.44683257339245 -46.434432 0.003100143348111928 0.0008347024745286742 0.001092982159049268 9.517247890803658e-05
159 4 -46.450303350239956 -46.436308 0.003498837559989809 0.0009913871230596526 0.0018391508910364043 0.0002491233029867843
160 4 -46.432417043924566 -46.423938 0.0021197609811416385 0.0007728067879279252 0.001463463016273387 0.00019917724638387333
161 4 -46.43696424692201 -46.428115 0.0022123117305028472 0.0005387066238168105 0.0008584497655658133 9.335923444533246e-05
162 4 -46.43547574965158 -46.4269 0.0021439374128942035 0.001005360444622485 0.001845719913746395 0.00024523739481728627
163 4 -46.43185011806625 -46.421142 0.002677029516561902 0.0009126886543235373 0.0013091501059847952 9.422145060923667e-05
164 4 -46.44102793102004 -46.432233 0.0021987327550103686 0.0006930676516335928 0.0007253109677924358 2.4465462764760086e-05
165 4 -46.44092669808345 -46.429408 0.002879674520862352 0.0007160453779849819 0.0010683276650915673 9.398920748279189e-05
166 4 -46.45969531386431 -46.445145 0.0036375784660780397 0.0008295265298076252 0.0017760382878755743 0.0002424181750624136
167 4 -46.445788311939225 -46.435868 0.002480077984806428 0.0010031418765791152 0.0023760747042128115 0.0003903232554153447
168 4 -46.45154490021198 -46.439663 0.0029704750529937485 0.00047549471570277745 0.0011194034125372317 0.0001158361231627768
169 4 -46.43606532705289 -46.428287 0.0019445817632224305 0.0010326775362114189 0.001277000391542618 7.062829839360063e-05
170 4 -46.43233195762355 -46.424584 0.0019369894058876014 0.0005466185588485369 0.0008032957114288611 5.904556380297831e-05
171 4 -46.4187608749462 -46.413045 0.0014289687365511838 0.0008981113349975742 0.001248322073825501 7.402047947245774e-05
172 4 -46.44592630325946 -46.436994 0.0022330758148658703 0.0008463264374747823 0.0013319391878010044 0.00016929450662649177
173 4 -46.45734620666799 -46.443604 0.003435551666997938 0.0007005851389698105 0.0011770463032523403 0.00012299374806532218
174 4 -46.45312682742 -46.439718 0.0033522068550002615 6.681200576912849e-07 0 1.7738213762037944e-07
175 4 -46.44918479609686 -46.435527 0.0034144490242145054 0.0008657925337686011 0.0009338393866184911 5.6362022085169895e-05
176 4 -46.44514187591331 -46.434787 0.0025887189783269093 0.0008849577243452919 0.0011732919500277842 7.007852285505368e-05
177 4 -46.44785120133596 -46.434929 0.003230550333990223 0.0010024999471007264 0.0013494917561808224 8.897716620206936e-05
178 4 -46.43668063348772 -46.426499 0.002545408371929625 0.0009092113572235251 0.0012489379488189155 9.236935400793265e-05
179 4 -46.449289744179055 -46.437025 0.003066186044764052 0.0006791254310132499 0.0009384188830154686 7.462556056490385e-05
180 4 -46.43879791453739 -46.428937 0.002465228634347838 0.0008989419023967361 0.0012863529842154521 0.00010919795376461236
181 4 -46.4541074597024 -46.442516 0.002897864925600402 0.0005036271214606971 0.0009485546900416443 0.00014198169600031693
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183 4 -46.44425960580981 -46.433359 0.0027251514524522236 0.000890888624518208 0.001276381604380132 0.00010374432252169482
184 4 -46.452570815181296 -46.438799 0.0034429537953233336 0.0006854672598190963 0.0008186940820599596 3.693276673476346e-05
185 4 -46.45476656618655 -46.441993 0.0031933915466382246 0.0007001708774687542 0.001887735150914979 0.00026731836087704077
186 4 -46.44945544704279 -46.439033 0.0026056117606962914 0.0006781466108155285 0.0008215680130092699 5.2315758217560944e-05
187 4 -46.44853153742886 -46.436967 0.0028911343572151083 0.000857523291431515 0.0014823235139469384 0.00018091399628548252
188 4 -46.437543250817626 -46.427245 0.002574562704406702 0.0008765266263936254 0.0012938856209109056 0.0001015395310561403
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192 4 -46.459025785082844 -46.446044 0.0032454462707107723 0.0006819062162682462 0.0013053290772828128 0.00014055077468225544
193 4 -46.44720762651804 -46.434472 0.0031839066295109575 0.0007033250234237764 0.0008323340675474 6.714689739610465e-05
194 4 -46.456477475607684 -46.44458 0.0029743689019205988 0.0004969728936764169 0.0009744208536356352 8.595927269261054e-05
195 4 -46.454012915792724 -46.441776 0.0030592289481816692 0.000861251196171709 0.0013392318693937952 0.00013998143990808423
196 4 -46.44930185276629 -46.436389 0.0032282131915728485 0.0010034770531814393 0.0017867411676009484 0.00020411915917768766
197 4 -46.45986189568444 -46.446416 0.003361473921110303 0.0004885941546146946 0.0006588778338963909 6.598253887735128e-05
198 4 -46.46570340087106 -46.449806 0.0039743502177636 0.0009395124029986077 0.002135055034419488 0.00031471475209647295
199 4 -46.434618465197204 -46.427189 0.001857366299301333 0.0007681988436244273 0.0010507882755341346 7.240029965928758e-05
200 4 -46.43616012451807 -46.427857 0.00207578112951623 0.0007642483539249639 0.001487666629322578 0.00018340351539371082
201 4 -46.45574260518092 -46.44004 0.003925651295229926 0.0005000785383838594 0.0007572027469575109 5.818590307834483e-05
202 4 -46.44835282558489 -46.437214 0.002784706396223413 0.0007072954084173627 0.001505586264549461 0.00018004417848373598
203 4 -46.431615521070675 -46.422628 0.002246880267668061 0.000734470593225596 0.0016017134575197897 0.00026161415159480563
204 4 -46.45731094742132 -46.443535 0.0034439868553306496 0.0009771773341120623 0.0015903043733826552 0.00017020458863422575
205 4 -46.45140865807523 -46.439922 0.002871664518806938 0.0008658041766198737 0.0015304933845005665 0.00015364490278067892
206 4 -46.4495696277827 -46.437675 0.002973656945675529 0.0011194422930759845 0.002440246094147064 0.0004076005138881002
207 4 -46.45838297667097 -46.445558 0.0032062441677425113 0.0006753640329953827 0.0011339241597214515 0.00012024341239688402
208 4 -46.451268042206166 -46.439106 0.003040510551540976 0.0009894135731637749 0.0018307310015400948 0.0002463350424762967
209 4 -46.458247108033156 -46.443073 0.003793527008289388 0.00047494028944509916 0.0005766870901971016 2.881139753003769e-05
210 4 -46.45358101685325 -46.4397 0.0034702542133118186 0.0006954516141758478 0.0012041744059728225 0.00011613051091386677
211 4 -46.44815606073328 -46.436374 0.002945515183320424 0.000732135998582564 0.0014616565944160756 0.00022875618887241325
212 4 -46.43662351942342 -46.426557 0.0025166298558545463 0.0007296579816436056 0.0013596242127882248 0.00012567024738045077
213 4 -46.44481234120473 -46.434009 0.0027008353011819253 0.0008676630841455161 0.0013911311943882213 0.00015482957258679055
214 4 -46.44728684783555 -46.436262 0.0027562119588875333 0.0011124531911192712 0.002503347159304918 0.00032180781185719585
215 4 -46.44409607247344 -46.434505 0.002397768118360233 0.0008656176918177205 0.0010416371729157902 5.025623158452186e-05
216 4 -46.45092745531913 -46.438768 0.0030398638297821634 0.0008453593669669527 0.0010982850267576263 8.722900942441078e-05
217 4 -46.4510799350262 -46.440254 0.0027064837565493605 0.0004882485883163384 0.000606989291503565 5.8412978926648926e-05
218 4 -46.43457247570087 -46.42286 0.002928118925217049 0.0004966701662368938 0.0007365242697969973 7.580604763934329e-05
219 4 -46.42603852401578 -46.418078 0.0019901310039447395 0.0010489724669147577 0.002028412186908765 0.000248186077028935
220 4 -46.453423171473894 -46.440513 0.0032275428684727103 0.0006995827497127518 0.0011581899671470135 0.0001378524614404435
221 4 -46.41575493739934 -46.409824 0.0014827343498353684 0.000752797792070022 0.0017595738120351758 0.00023929190512284482
222 4 -46.454925837929146 -46.440329 0.0036492094822868637 0.00050055733508098 0.0009534044262536227 0.000106929914048885
223 4 -46.449973634111906 -46.43773 0.003060908527976025 0.000681750315041212 0.0009261803280139349 7.406594294898882e-05
224 4 -46.42531398592961 -46.416525 0.002197246482403159 0.0005574123917209626 0.0007573664898845208 5.999084300899277e-05
225 4 -46.45383418827726 -46.440293 0.003385297069316451 0.0006952778510316848 0.0007725386721711737 1.8967912709369918e-05
226 4 -46.45276775286477 -46.43839 0.0035944382161936517 0.0005074067213900374 0.0005612022808221648 1.7048502293258974e-05
227 4 -46.45371472601314 -46.438916 0.003699681503285035 0.0006927906641232888 0.0016508785539826967 0.0002160841256966046
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.7394482616743 -279.068761 0.013721364096904646 2.284609710555808 1.7563531607236627 0.047510252442921425
229 24 -279.9014792158813 -279.784296 0.004882633995054657 0.9481136447750602 0.9057668890923312 0.02409144944325554
230 24 -279.993034583293 -279.901657 0.003807399303876006 0.2793975871438563 0.0015659463592345684 0.011278222093139828
231 24 -279.63254522436506 -279.584238 0.002012801015209694 1.5733816478943023 1.0355722476061242 0.05514579580848525
232 24 -279.90148166280727 -279.784283 0.00488327761696894 0.948103275050899 0.905639618850677 0.02412042535899835
233 24 -279.18080124796 -279.302158 0.005056531335000614 2.3891188365099274 1.77196513720784 0.06278114782882395
234 24 -279.5890685910895 -279.55564 0.0013928579620620478 1.9510647875370826 1.4056265063522388 0.053729155453827004
235 24 -279.0100891215508 -279.246939 0.00986874493538418 1.5761033566334721 0.48139641510505654 0.08186316527377022
236 24 -279.180805221238 -279.302157 0.0050563241150835365 2.3891166637361008 1.7719533466996242 0.06278160953690283
237 24 -279.0102375502624 -279.246935 0.009862393739067462 1.575285673042011 0.4809484797522494 0.08192552366105386
238 24 -279.99300016519544 -279.896025 0.004040631883142964 0.28072677726082407 0.010605498385271668 0.011260870004857093
239 24 -279.6328051482167 -279.584237 0.0020236728423626005 1.5722786882001918 1.035836120943849 0.05511223668158568
240 24 -278.86075007692045 -279.124427 0.01098653846164884 2.385274728687999 1.8095458871694858 0.062388171113765684
241 24 -279.2919059163123 -279.379366 0.003644170153653666 1.7789672518507949 0.898269270570913 0.07654340654719537
242 24 -279.2918490638804 -279.37937 0.003646705671648931 1.7789303287067189 0.8980813549985325 0.07655044277327995
243 24 -278.86074782727337 -279.124427 0.010986632196943921 2.38527427952109 1.8095233743624317 0.062384034554790614
244 24 -279.99303458333 -279.901657 0.0038073993054155153 0.2793975852967655 0.001570374477632644 0.011277603340850949
245 24 -279.9061139311012 -279.79264 0.004728080462548689 0.8363547179478843 0.8392614851641887 0.02424521218351517
246 24 -279.9930001651586 -279.896025 0.004040631881608192 0.2807267791199948 0.010602432928342438 0.011261323614893327
247 24 -278.89696993531214 -279.206496 0.0128969193619947 1.3891331822813942 0.005326518562813801 0.06646589327355039
248 24 -279.58907302840834 -279.55564 0.0013930428503480623 1.9510569014540284 1.4056318995939159 0.05372827886621647
249 24 -279.9061247356804 -279.79264 0.0047285306533500675 0.8363685623247727 0.8392625707893806 0.024247523822789045
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219565301 -345.175835 0.0010271014489963667 2.717319493990882 1.0573953217004513 0.1392038600550192
251 30 -346.8222185525339 -346.361714 0.01535015175113017 1.632237349866004 1.2202849393785045 0.10106307996468826
252 30 -346.3071027513629 -345.795524 0.017052625045429672 2.4362466328599544 2.112860875265572 0.11715933992337375
253 30 -344.88601373009163 -345.164602 0.009286275663612287 3.3147787622909926 1.765832198707454 0.1575967745980349
254 30 -346.96761301188155 -346.593523 0.012469667062718296 1.3282251224988866 0.011488671289579136 0.08673365033373813
255 30 -346.79472149800506 -346.396186 0.013284516600168671 1.7437079259456916 0.9954683928312341 0.09785709760550851
256 30 -345.09635091546903 -345.319406 0.0074351694843661185 3.7551265082394925 1.7720408520962492 0.1804899154614165
257 30 -345.6488033821408 -345.594794 0.0018003127380268324 3.4299601677586256 1.516014156909493 0.1669272516546091
258 30 -346.28571889395755 -345.98566 0.010001963131918501 2.7076655858454823 1.4062522652198646 0.13556734799763911
259 30 -345.7073698383586 -345.383994 0.010779194611954306 2.464237772660071 0.9635743079908264 0.1337791260082878
260 30 -346.9672413434524 -346.582564 0.01282257811507937 1.3289966108309152 0.012674058702720292 0.0867365476156695
261 30 -345.33208216159267 -345.452139 0.004001894613577406 4.516038358900113 2.7877194059915715 0.15196212088369332
262 30 -346.9676198381404 -346.593523 0.012469894604680575 1.3282094341512907 0.011488340001932391 0.08673288219025758
263 30 -345.59470132257394 -345.281949 0.010425077419131411 2.924115029214917 1.8731426858085318 0.13002077716292804
264 30 -346.15834589502794 -345.928661 0.0076561631675986066 3.427695979267194 2.1008744724980595 0.13299941746393723
265 30 -344.6852467783101 -345.111657 0.014213674056329258 4.880436607549076 3.3580683192526024 0.15177997086700026
266 30 -346.8149416106609 -346.367123 0.014927287022031048 1.700993879233116 1.3357971308825305 0.10138601896537715
267 30 -346.96719130551736 -346.582565 0.012820876850579073 1.3289846838530812 0.012547437347920888 0.08673752928312937
268 30 -344.5298815912235 -344.91356 0.012789280292550605 4.310110685534462 3.4418344030629946 0.12938520157132424
269 30 -346.3482193288185 -345.836703 0.017050544293950528 2.1780960181369773 1.6087691475914125 0.11778998056458966
270 30 -344.9148119314802 -344.984307 0.0023165022839937897 3.5198661576490817 2.542628781803588 0.12205494217670106
271 30 -346.7854625321036 -346.393931 0.013051051070120442 1.9419773265013822 1.211680725041048 0.09899560117458708
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800700341 -1105.601723 0.008573429299658528 31.159377203556634 31.398538862958276 0.5823254407422979
273 100 -1098.9963438359516 -1099.673012 0.006766681640483512 34.32632750476776 32.03167217885341 0.6352150929489964
274 100 -1123.7499008692134 -1121.31506 0.02434840869213531 23.698932693333056 20.81076453205443 0.483998138224641
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.993000449123 -279.911828 0.0033821853801233224 0.2807270478230895 0.00275309353273731 0.011629153022277563
276 48 -551.0944516457124 -555.359452 0.08885417404765879 6.5310486197082165 0.003020630397781231 0.19462147913563244
277 40 -458.2093417512068 -459.216162 0.025170506219829747 5.604001967951492 5.046136400330455 0.10969248528976361
278 40 -459.85692745692154 -461.144076 0.032178713576961115 2.6878485875976597 0.005582740008275506 0.0816426040740479
279 24 -279.8962710121733 -279.635146 0.010880208840553962 1.2363350240939632 1.2887998367287297 0.008642248403230732
280 30 -346.967613413475 -346.592525 0.01250294711583327 1.3282243345900582 0.008446203407448815 0.08667751983925985
281 30 -345.88769685240777 -345.744506 0.004773028413592328 3.9916281923367825 3.1249613669778387 0.0860854193952852
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818415712 -66.990732 0.0654279769803594 6.395147029617008e-15 0 1.1162584167186591e-15
283 8 -72.67688678116389 -72.957807 0.03511502735451444 1.3292858312320392e-14 0 2.1175191230090227e-15
284 8 -94.20689135191991 -94.145745 0.007643293989987754 1.9425838551885386e-14 0 2.7501189482079352e-15
285 8 -94.43959930593736 -94.554682 0.014385336757829492 6.209889459516305e-15 0 1.0817451894959275e-15
286 8 -79.3984348137547 -79.438363 0.004991023280661366 3.93140407385685e-14 0 5.8988548999143004e-15
287 8 -69.38881649017746 -69.627817 0.029875063727816453 5.042061816464849e-15 0 7.130074886988839e-16
288 8 -83.05446755819712 -82.604907 0.05619506977464006 3.8544681238216185e-15 0 6.587612400021925e-16
289 8 14.369139621316535 14.89048 0.06516754733543317 4.291691152754003e-14 0 6.6622235795251355e-15
290 8 -94.13370638374218 -94.367599 0.029236577032227373 1.0666685453081526e-14 0 1.4411401734216469e-15
291 8 -89.38604869467304 -89.248227 0.017227711834129522 4.951740738944543e-15 0 8.092485015431805e-16
292 8 -87.49613314372105 -87.211997 0.03551701796513207 4.967847045921615e-15 0 7.978282386596666e-16
293 8 -93.42132541692018 -93.66897 0.0309555728849773 3.455657150759673e-15 0 5.965279793117148e-16
294 8 -8.052202007942551 -7.989166 0.007879500992818866 5.590067036576185e-14 0 8.820280570012487e-15
295 8 -85.37693466805224 -84.982834 0.04926258350653079 1.6279878435799788e-15 0 2.599194008171916e-16
296 8 -92.37316599359042 -92.536373 0.020400875801197316 2.3328626576266477e-14 0 3.879853614311794e-15
297 8 -26.571488017388404 -26.77612 0.025578997826449346 3.7346895763004415e-14 0 6.013004526186647e-15
298 8 -77.9086214369195 -77.544107 0.04556430461493832 3.9944765414941996e-15 0 5.976483775464262e-16
299 8 -80.55559421267004 -80.114217 0.05517215158375599 2.872828825559415e-15 0 4.3830679826347324e-16
300 8 -41.834807382053334 -42.143041 0.03852920224333278 2.571177815381363e-14 0 3.941072437845779e-15
301 8 -91.02064651831141 -91.040671 0.0025030602110742706 6.474880413077823e-15 0 9.659518555397521e-16
302 8 -84.76860696916282 -84.499231 0.03367199614535288 3.4028810736314427e-14 0 6.400876645847505e-15
303 8 -60.71230661401291 -61.825173 0.13910829824838622 1.0218358339011496e-14 0 1.7742607152001118e-15
304 8 -91.58119533982835 -91.156873 0.053040292478543805 3.1547177311577896e-15 0 4.510868313716462e-16
305 8 -54.28632785008408 -54.658744 0.04655201873949011 8.42097858103135e-14 0 1.4717337144689074e-14
306 8 -72.29250987593706 -72.277255 0.00190685949213254 2.9149817912433883e-15 0 4.579489276216689e-16
307 8 -75.14362522408311 -74.923334 0.027536403010389066 5.021109080699006e-15 0 6.719162263616832e-16
308 8 -64.41770167349043 -64.798066 0.04754554081369733 1.3712205083064341e-14 0 2.2693074271569933e-15
309 8 -93.30049447176405 -93.048342 0.03151905897050611 2.096503164081112e-14 0 2.9390641430196516e-15
310 8 -63.563373795734734 -64.38702 0.10295577553315916 2.791176280554207e-15 0 4.107228879918212e-16
311 8 -88.81213090036833 -88.352871 0.05740748754604219 1.7858599505522817e-14 0 2.4972067238134463e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524042081 -16.763625 0.18720487978959532 1.2861497693636605e-15 0 4.2327252813834093e-16
313 2 16.196246482924316 16.314145 0.05894925853784194 8.315932966690308e-14 0 3.0704605524789486e-14
314 2 -21.242304449528017 -21.209071 0.016616724764007884 1.2719588814282053e-15 0 4.741582647993063e-16
315 2 -15.805603049988408 -15.780524 0.012539524994203965 2.7349407733861038e-14 0 1.1058283918193487e-14
316 2 -19.055415660344956 -19.002205 0.026605330172477792 6.637440182893869e-15 0 2.476391594995461e-15
317 2 -22.674158243818425 -22.620568 0.026795121909213293 1.86912731485002e-15 0 5.967448757360216e-16
318 2 4.042473601705305 4.096885 0.027205699147347495 1.7255394082938844e-14 0 6.1999017031411086e-15
319 2 56.21038667946388 56.26276 0.026186660268059825 1.3542702944985845e-13 0 4.619732602104826e-14
320 2 -22.55810417029735 -22.585113 0.013504414851324142 6.713178136967714e-16 0 2.3592239273284576e-16
321 2 -21.75997641259859 -21.795501 0.01776229370070581 8.925046918636119e-16 0 2.868076146948321e-16
322 2 33.30762745178057 33.110078 0.09877472589028358 4.332303521244211e-14 0 1.5165530868147908e-14
323 2 -20.821568983893766 -20.885998 0.03221450805311754 9.899056296961976e-16 0 3.0531133177191805e-16
324 2 -23.55238606031137 -23.601336 0.024474969844314742 1.4123179630975543e-15 0 5.312997220993654e-16
325 2 -23.17147421674283 -23.207313 0.01791939162858469 8.397666491670063e-16 0 2.895102700848956e-16
326 2 -19.78175681589856 -19.898089 0.05816609205071899 2.949233987214113e-15 0 1.1726730697603216e-15
327 2 -23.450283635689402 -23.405474 0.022404817844700275 8.115095010897349e-16 0 2.7292982688701767e-16
328 2 -4.653024676548132 -4.781324 0.06414966172593406 1.2332126619039789e-14 0 4.339121654576654e-15
329 2 -18.675358793711965 -18.864936 0.09478860314401771 7.443722489455177e-16 0 2.0585385248258112e-16
330 2 -17.5344181089981 -17.813086 0.13933394550094924 1.1587745066348244e-15 0 3.006854025026466e-16
331 2 -11.04838014949566 -11.197201 0.07441042525216979 1.1818450157244903e-14 0 3.740063814205996e-15
332 2 -23.68490965594972 -23.696705 0.005897672025140466 1.6112548775064192e-15 0 5.700012221480458e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479219364954 -19.075994 0.014371304841238164 6.5977416989257405e-15 0 1.692761463769829e-15
334 4 -35.260706210216796 -34.873619 0.09677180255419948 4.050102425107333e-15 0 1.1386291215442768e-15
335 4 -43.933664531579645 -43.950003 0.00408461710508945 1.7737749006159094e-15 0 4.81385764583564e-16
336 4 -41.03690480992073 -40.991909 0.011248952480181984 3.891968196570223e-15 0 9.00176923742298e-16
337 4 -43.42242782539748 -43.453929 0.007875293650631221 2.0798700954299875e-14 0 5.991202102300069e-15
338 4 -42.67380781397137 -42.686077 0.003067296507156314 1.174077281265768e-15 0 2.856872724499304e-16
339 4 -33.588538117972305 -33.224653 0.09097127949307549 1.1086281018154914e-15 0 2.382353573674815e-16
340 4 -27.011636579377146 -26.862709 0.037231894844286906 4.237319011658505e-15 0 1.0193648719537925e-15
341 4 -25.590091468365276 -25.519883 0.017552117091319097 2.4568290315883654e-15 0 6.268134159862863e-16
342 4 3.4418818041242853 3.463071 0.00529729896892861 2.446558899038918e-14 0 5.669668113178021e-15
343 4 -31.9072182104996 -31.59595 0.07781705262490046 7.287098229882429e-16 0 1.3314002678121994e-16
344 4 -45.060262549183776 -45.100466 0.010050862704055419 2.974619438364093e-15 0 6.124051895806172e-16
345 4 -46.039517449620526 -46.052258 0.0031851375948690475 1.8892659860201963e-15 0 4.822531263215524e-16
346 4 -30.242968448769922 -30.001189 0.060444862192480464 4.287820977093919e-16 0 1.1160054362117458e-16
347 4 -22.95808405020999 -22.8504 0.02692101255249746 3.4078376670045526e-16 0 7.748431526029738e-17
348 4 -9.129806455282178 -9.164691 0.008721136179455247 1.2590897218930233e-14 0 2.5493026382013748e-15
349 4 -24.21762173787543 -24.150343 0.01681968446885751 2.3205128213145445e-16 0 6.071532165918825e-17
350 4 -46.44757243306875 -46.426795 0.0051943582671878374 1.802724102063048e-15 0 4.3021142204224816e-16
351 4 -28.620710201121987 -28.451145 0.04239130028049676 8.905846724638242e-15 0 2.566089701838692e-15
352 4 40.315142242134684 40.341566 0.006605939466329147 4.09947959216335e-14 0 8.592571714597007e-15
353 4 19.512005123432694 19.617912 0.0264767191418267 3.287971158246222e-14 0 7.577674698163667e-15
354 4 -27.06317231177566 -26.954384 0.02719707794391457 3.632827403540324e-16 0 9.425330886140652e-17
355 4 -46.36817163599621 -46.323696 0.011118908999053545 2.7250247592132546e-15 0 7.222232071650107e-16
356 4 -45.8728013250325 -45.828947 0.010963581258124577 7.344690546378391e-15 0 2.0891853062347345e-15
357 4 -38.47137851240221 -38.16029 0.0777721281005519 7.748390531212283e-16 0 1.4094628242311558e-16
358 4 -33.06764734249556 -32.919741 0.036976585623889946 7.522591700875234e-15 0 1.9485281443909486e-15
359 4 -41.34512954767795 -41.272675 0.01811363691948742 6.0144452122943986e-15 0 1.6826388553615086e-15
360 4 -39.95828656038314 -39.753322 0.05124114009578484 7.951056842376923e-16 0 1.8399487467111333e-16
361 4 -37.661968986073674 -37.547435 0.02863349651841851 6.9664486184558676e-15 0 1.585826377622131e-15
362 4 -36.89708070716311 -36.52595 0.09278267679077778 3.2756298152085452e-15 0 8.89118061582946e-16
363 4 -45.03333642403228 -45.016087 0.004312356008069784 2.0743840443750873e-15 0 5.050936520885804e-16

387
examples/PACKAGES/pod/Ta/training_analysis
View File

@ -1,387 +0,0 @@
# Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371641038 -754.220443 0.012209466185879592 7.735924628126515 8.398670476926332 0.11471486403630858
2 64 -752.9893805690325 -753.865255 0.013685537983867846 8.849199822743731 9.134430544814492 0.1287092082190108
3 64 -753.3208522149914 -754.0221 0.010956996640759442 8.322448690370658 9.01726110188127 0.1154364646232066
4 64 -753.5955479674111 -754.279613 0.010688516134202075 7.7086313803157775 8.381725091649153 0.1057752415148796
5 64 -753.0525448338192 -753.777209 0.011322877596574799 8.902153463465423 9.478314476700007 0.11903245070754352
6 64 -753.3492630869637 -754.048643 0.010927811141192123 7.81023310317775 8.465317937559755 0.11274191058311141
7 64 -753.6490826073998 -754.317603 0.010445631134377464 7.444807443112883 8.127690490502268 0.10226834361187016
8 64 -753.3275351288926 -753.969161 0.010025404236053248 8.529201152499782 9.425464951766411 0.10637302865372293
9 64 -753.3951654622119 -754.141988 0.011669102152938038 8.16991800707869 8.821346913268911 0.11395803476723405
# Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256313896924 -631.019667 0.013073414623931967 15.431379796091193 16.625876002911852 0.264444097524148
11 54 -632.2717820636577 -631.719595 0.01022568636403144 14.520227684358721 15.58666626272206 0.22342919931789004
12 54 -631.9433981907679 -631.386255 0.010317466495701377 15.214742453159198 15.923788831679882 0.225965745861654
13 54 -633.0715326903247 -632.575826 0.00917975352453166 13.38722266334797 14.55977161807516 0.20468605551170418
14 54 -630.8934956889983 -630.450212 0.008208957203673132 16.552089448683777 16.963407263806737 0.23634113047281868
15 54 -632.0720277940635 -631.669379 0.007456459149323193 15.243544791874637 16.057573148572235 0.22775532002383259
16 54 -632.8026455141238 -632.431277 0.006877194705996064 14.211466448872589 14.698107183802986 0.20251384172737405
17 54 -631.6802089850705 -630.960068 0.013335944167973022 14.712341577383867 15.9907314848333 0.2281495609720177
18 54 -625.0384776341372 -623.378198 0.03074591915068831 23.40214759902482 24.67640432462571 0.34986827372477813
# Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048113583 -555.899463 0.0014675377366325886 6.076723575154492 6.084617062577644 0.07097225707130976
20 48 -555.95137254626 -555.922478 0.0006019697137512973 6.276808111529496 6.297071211051453 0.09304007972961932
21 48 -555.8352575474581 -555.800269 0.0007289280720452022 6.149373532323564 6.021098635803518 0.08156835289126887
22 48 -556.264633534625 -556.196151 0.0014267194713539766 5.061971944049108 5.127955094071613 0.08671676413684176
23 48 -555.628053366446 -555.488929 0.0028984243009588795 6.8426911471013785 7.050223458554702 0.08140862085007508
24 48 -556.1096232721641 -556.027926 0.0017020265034185893 5.6575861581871125 5.611881174158804 0.07972132791712566
25 48 -556.0586145367726 -555.968399 0.0018794903494286548 5.876517223570426 5.9792171885302 0.07481336674978031
26 48 -556.0087786390253 -556.047132 0.0007990283536400966 5.749737375760432 5.544452585448 0.08230729218356654
27 48 -555.8257619348691 -555.747848 0.001623206976439917 6.3607241579280185 6.478925680043952 0.09531890226105708
# Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.683550425836106 -23.689367 0.002908287081947236 0.0006476690606100506 0.0006222748588847215 7.473203179895114e-06
29 2 -23.682831250962032 -23.689888 0.003528374518984023 0.0006432761441038811 0.0006166052221640683 7.12712060611385e-06
30 2 -23.682952614081657 -23.689996 0.0035216929591719293 0.0009101925705850688 0.0008810425642385276 1.137157094848765e-05
31 2 -23.681098785571074 -23.690957 0.004929107214463713 1.0425659377597921e-06 0 4.1595148982290507e-07
32 2 -23.679217057190286 -23.690521 0.005651971404857292 0.0006251577904923301 0.0005982273815197694 7.343256880007552e-06
33 2 -23.67787458349784 -23.69038 0.0062527082510808185 0.0006209549820895662 0.0005925723584508478 7.867520408564206e-06
34 2 -23.68417045886337 -23.689202 0.002515770568315645 0.0006510533157843921 0.000627936302502093 6.902839417182741e-06
35 2 -23.681714227242995 -23.690482 0.0043838863785019555 0.0009007679020409553 0.0008640138887772579 1.2830085833770798e-05
36 2 -23.683028429485855 -23.689902 0.003436785257072472 0.0006422803142679817 0.0006152154094299004 8.366793181509982e-06
37 2 -23.68065708872868 -23.690563 0.004952955635660672 0.0006308861593817567 0.0006038725030997851 7.23370030159855e-06
38 2 -23.683393925971956 -23.690207 0.0034065370140226037 0.0011163849232465456 0.001073697350280795 1.7428869498402365e-05
39 2 -23.683710082538187 -23.689285 0.002787458730907133 0.0009201854886151864 0.0008900134830439369 1.0813705331575841e-05
40 2 -23.68346034111359 -23.689768 0.0031538294432049696 0.001118468982097365 0.0010802490453594485 1.5612631100747896e-05
41 2 -23.682260284239348 -23.68968 0.003709857880325629 0.0009056805345809504 0.0008680034562143172 1.294225924427312e-05
42 2 -23.68261525336224 -23.690074 0.0037293733188796807 0.0014343132365964954 0.001373818765339883 2.3643105012748138e-05
43 2 -23.68471120332157 -23.688108 0.0016983983392151458 0.0006578004816139588 0.0006336134468270066 7.71052550758202e-06
44 2 -23.684069319442983 -23.689241 0.002585840278507945 0.0009210090572386523 0.0008880101350772974 1.1437393762551845e-05
45 2 -23.683864034265167 -23.68952 0.002827982867417589 0.0009167488450816642 0.0008860011286674525 1.0705798453266074e-05
46 2 -23.68526333138765 -23.686278 0.0005073343061763325 0.0006658873018335455 0.0006406777661195993 8.368566979711719e-06
47 2 -23.6763131724025 -23.690097 0.006891913798749982 0.0008723081558420834 0.0008410160521654744 1.0770084140311397e-05
48 2 -23.678370717741178 -23.690811 0.006220141129411161 0.0008799687146539332 0.0008500070587942196 1.0563637012251327e-05
49 2 -23.679834898514077 -23.690266 0.005215550742962094 0.001090220434605017 0.0010443227470470994 1.8746536921041234e-05
50 2 -23.68211557129986 -23.690597 0.004240714350070007 0.0011040891263559836 0.0010508330029076933 2.174236530787448e-05
51 2 -23.680523087877464 -23.690673 0.0050749560612679545 0.0006301839849079828 0.0006038907185907066 7.6298354322976e-06
52 2 -23.681873678503973 -23.690551 0.004338660748013368 0.0009009015586228429 0.0008590064027700842 1.4407738831429123e-05
53 2 -23.68193367047911 -23.690693 0.004379664760444157 0.0008999859775073009 0.00085901105930017 1.4706470693579161e-05
54 2 -23.68099077081365 -23.69021 0.004609614593174882 0.0008986014400446616 0.0008730051546239576 9.195532781796746e-06
55 2 -23.684282362233557 -23.688943 0.002330318883220883 0.0009218654036557117 0.0008800306812833288 1.5750862008591304e-05
56 2 -23.67844250067243 -23.690136 0.005846749663785289 0.0006229280902512651 0.0005939966329870902 8.165007953361056e-06
57 2 -23.684959166079047 -23.687444 0.0012424169604763335 0.0009334481732756087 0.0009030592450110901 1.2459662318150843e-05
58 2 -23.683650087845457 -23.689801 0.0030754560772709993 0.0009146886884842877 0.0008740011441640107 1.3790680750806896e-05
59 2 -23.681502954637324 -23.690408 0.0044525226813387775 8.676768027222693e-07 0 3.2406803636593484e-07
60 2 -23.681176989612123 -23.690362 0.004592505193938834 0.0006335685070475168 0.0006067503605272931 9.151647656011216e-06
61 2 -23.672313219526025 -23.688881 0.008283890236986835 0.0008552029645733772 0.000825005454527423 1.060295873976674e-05
62 2 -23.67915431835819 -23.690515 0.005680340820905627 0.0015324336905243176 0.0014757797938717012 2.0299663159082363e-05
63 2 -23.67788652758939 -23.690551 0.006332236205304653 0.0006218059552373173 0.000599659903612039 7.059369678985921e-06
64 2 -23.683181776587464 -23.689487 0.003152611706267905 0.000646013284150696 0.0006194384553771262 7.3065381977169395e-06
65 2 -23.683424325005788 -23.68986 0.003217837497105691 0.0009128387045126453 0.0008860124152629014 1.0063321028266126e-05
66 2 -23.68379589919024 -23.689288 0.002746050404880407 0.001450141556905645 0.0013964791441335596 1.634580259060332e-05
67 2 -23.67702679300891 -23.690457 0.006715103495544383 0.0006177094680845218 0.000593983164744591 6.8462580168569485e-06
68 2 -23.67554712073131 -23.689792 0.0071224396343456675 0.000868432135840376 0.0008340587509282545 1.3708589187725306e-05
69 2 -23.675858694215037 -23.690006 0.007073652892481519 0.0006135944935729855 0.0005897694464788762 7.83778725733048e-06
70 2 -23.677758808448832 -23.690571 0.006406095775583154 0.0006197498816914618 0.0005939781140749213 7.168262650792544e-06
71 2 -23.682719000648042 -23.690213 0.0037469996759789126 0.0011105542746956958 0.0010843154522554772 1.0715208168731122e-05
72 2 -23.678725752626544 -23.690617 0.005945623686727686 0.0006240186413478946 0.000602468256425183 6.387201431443005e-06
73 2 -23.682334352336046 -23.689761 0.003713323831977533 0.0009081453932018793 0.0008790688255193674 1.176612909262191e-05
74 2 -23.67675240145185 -23.69027 0.006758799274075855 7.17691402286202e-07 0 2.1257441413519382e-07
75 2 -23.68166576351393 -23.690599 0.004466618243034404 0.0006366113391463507 0.0006137752031485143 6.341504138067615e-06
76 2 -23.679997159054324 -23.69061 0.005306420472837914 9.68297627904574e-07 0 3.9524897970133417e-07
77 2 -23.680105354455197 -23.690603 0.00524882277240124 0.0008909316210346347 0.0008590331774733733 1.2098383000759847e-05
78 2 -23.684906304074044 -23.687908 0.0015008479629781135 0.0009326791341411301 0.0009010105437784844 1.1591749518708354e-05
79 2 -23.67952847050153 -23.690688 0.005579764749235494 0.0008876851852543994 0.0008470064934816027 1.3731787625273666e-05
80 2 -23.68317941070615 -23.689988 0.0034042946469252655 0.0006441846369170724 0.0006194465271514563 7.19614292054743e-06
81 2 -23.68323767884479 -23.689613 0.0031876605776055555 0.0009115392643256424 0.0008740732234773012 1.4947898528959976e-05
82 2 -23.681832361665275 -23.690678 0.004422819167361425 0.0006364078285914888 0.000612375701673409 7.2248581364959325e-06
83 2 -23.681980869126615 -23.69017 0.004094565436691511 0.0009027683623112168 0.0008750051428420292 9.3842090089029e-06
84 2 -23.684851886136478 -23.687892 0.0015200569317617152 0.0011405066804790595 0.0011120701416727273 1.1609334645548223e-05
85 2 -23.68273004788819 -23.690132 0.0037009760559048033 0.0009071538291377761 0.0008680184329840007 1.4544155771949215e-05
86 2 -23.680199604706278 -23.690843 0.005321697646861523 0.0006294962264420931 0.0006081134762525825 5.673200865478288e-06
87 2 -23.67959883201056 -23.690598 0.005499583994721391 0.0012573990170221027 0.0012176748334428202 1.1962459483788674e-05
88 2 -23.678714550705017 -23.690656 0.005970724647491821 0.0006241805685096341 0.0006024765555604633 6.895066613812279e-06
89 2 -23.678868845606974 -23.690254 0.005692577196512616 0.0010830560583688633 0.0010434960469498675 1.615531974467767e-05
90 2 -23.679636012550866 -23.690694 0.005528993724567499 0.0006263875555739933 0.0006010740387007244 7.903535867312302e-06
91 2 -23.68204319957322 -23.690097 0.004026900213391471 0.0009027574369821415 0.0008730234819293235 1.1234808822636416e-05
92 2 -23.684779030659794 -23.688402 0.0018114846701031695 0.0006565952410330302 0.0006321803540129985 7.524678789978178e-06
93 2 -23.684267663732218 -23.688669 0.0022006681338915257 0.0011318841069041317 0.0010924742559895863 1.6088966104365835e-05
94 2 -23.6801958270552 -23.690538 0.005171086472399722 0.0008909214366258949 0.0008610145178799253 1.0067269553104154e-05
95 2 -23.682919676394246 -23.689722 0.003401161802877084 0.0006455663982914617 0.0006251287867311823 7.046463004824736e-06
96 2 -23.67897279232852 -23.690581 0.005804103835741259 7.440743961735334e-07 0 2.351667849277156e-07
97 2 -23.684102154488617 -23.688755 0.002326422755691837 0.000651021540917714 0.0006251143895320279 8.030695395389947e-06
98 2 -23.673697689538358 -23.689312 0.00780715523082165 0.0008603704996500703 0.0008290597083443387 1.2755093731609548e-05
99 2 -23.684908080506105 -23.687388 0.001239959746946795 0.001144248920960478 0.0011202374748239769 9.804224589599534e-06
100 2 -23.681765120900465 -23.690664 0.004449439549768286 0.0006357549988964316 0.000610940258945177 6.039081414857188e-06
101 2 -23.674525358448275 -23.68941 0.0074423207758620435 0.0006109707439648643 0.0005883553348105209 7.479343299720911e-06
102 2 -23.68323252762157 -23.690035 0.0034012361892159504 0.0009114851180627299 0.0008810062428836699 1.0600379882997233e-05
103 2 -23.67586856739315 -23.690015 0.007073216303425056 0.0008691580498027691 0.0008450195264016091 9.413574801247564e-06
104 2 -23.67858055965984 -23.690752 0.006085720170080577 0.0006235474013336665 0.0005996415596004001 6.797601407207187e-06
105 2 -23.68299431812652 -23.689825 0.0034153409367387866 0.0009121092589055898 0.0008800215906442294 1.1017205307566486e-05
106 2 -23.67878042419134 -23.690562 0.0058907879043292866 0.0008835102811462565 0.0008560011682235019 9.575574604848053e-06
107 2 -23.678762498808723 -23.690622 0.0059297505956390495 0.0008821088588852901 0.000839001787840765 1.48415403356391e-05
108 2 -23.684361396205187 -23.688764 0.0022013018974060827 0.0009237282497261948 0.0008910185183260783 1.2094603882952312e-05
109 2 -23.68342408848132 -23.690011 0.0032934557593389258 0.0006455203521600349 0.000619428769109088 6.989024552497314e-06
110 2 -23.68477972117026 -23.687696 0.0014581394148702742 0.001141797420793067 0.0010875899962761704 2.2136533595431928e-05
111 2 -23.679797456261987 -23.691019 0.005610771869006825 0.0008874593656829192 0.0008540035128733372 1.1308580071499436e-05
112 2 -23.68441734130927 -23.689025 0.002303829345365216 6.714174569661466e-07 0 2.6447613316656765e-07
113 2 -23.682105456254806 -23.689952 0.003923271872597667 7.375812178050898e-07 0 2.877101058916965e-07
114 2 -23.67937342123489 -23.69061 0.005618289382555375 0.0008858347680388939 0.0008580011655003739 9.722683357217071e-06
115 2 -23.68101018453542 -23.690595 0.00479240773228895 0.0008941992428998503 0.0008680069124148724 9.370872496748039e-06
116 2 -23.677454858941502 -23.690231 0.00638807052924939 0.0006184384235796828 0.0005925892337867774 8.312417307371275e-06
117 2 -23.67811452116975 -23.690469 0.0061772394151251575 0.000878804667677752 0.0008500294112558695 1.135289336543847e-05
118 2 -23.682809722962578 -23.690482 0.0038361385187108965 0.0009064559022957019 0.0008740102974221756 1.1795189600043007e-05
119 2 -23.674450464506908 -23.689613 0.0075812677465467715 0.000863581678967804 0.0008320192305469868 1.187361185754213e-05
120 2 -23.685032339902623 -23.687426 0.001196830048687758 0.0011440058831772627 0.0010957773496472721 1.970496692017784e-05
121 2 -23.683041229839738 -23.689562 0.00326038508013049 0.0006464166281935267 0.0006265237425668717 6.301725780075707e-06
122 2 -23.68136426085189 -23.6904 0.004517869574055311 4.267895574422419e-07 0 1.7302665914307783e-07
123 2 -23.678449205484004 -23.690561 0.0060558972579976 0.0006225018015823756 0.0005982273815197696 6.582396045263278e-06
124 2 -23.672940099902256 -23.689107 0.00808345004887201 0.0008575379677608716 0.0008180073349304395 1.391602695174841e-05
125 2 -23.681254362912625 -23.690145 0.004445318543687904 0.0008995456445260469 0.0008740766556772925 1.085109075932464e-05
126 2 -23.6777955669874 -23.690482 0.006343216506300209 0.0006205800359948947 0.0005939983164959308 8.129410925754034e-06
127 2 -23.683200225756078 -23.689864 0.0033318871219609747 0.0009128887481994056 0.0008860124152629013 9.97773475703211e-06
# Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.449419378885224 -46.437936 0.002870844721305943 0.0007059505124552927 0.0012659494460680492 0.00015753512090699396
129 4 -46.45314527745364 -46.438504 0.0036603193634103803 0.0007168985659970245 0.0014925494966666934 0.00020422649053638607
130 4 -46.446820762594065 -46.436378 0.0026106906485168224 0.0004860981347671695 0.0008105923759819111 0.00011091932935284437
131 4 -46.453553786568264 -46.441551 0.0030006966420668135 0.0008594099435884955 0.0012836751925623551 0.00012412472730139202
132 4 -46.42401968274715 -46.416957 0.0017656706867885674 0.0007451662185750703 0.0011861458594962088 0.00012127805582189223
133 4 -46.45075505327326 -46.440495 0.002565013318315934 0.0007246800405313338 0.001212440514004708 0.00011294088258524812
134 4 -46.45010223131367 -46.437972 0.0030325578284173815 0.0011124126220772646 0.0023582264522305743 0.00031785391712200886
135 4 -46.46241820910014 -46.44586 0.00413955227503493 0.001073811828727141 0.0020339498518891753 0.00027141509249225794
136 4 -46.44739559038582 -46.435744 0.0029128975964543002 0.0008366669265193104 0.0016908494906407252 0.0002714270233400004
137 4 -46.45234519528347 -46.438209 0.003534048820867497 0.0007011638128677849 0.0011600499989224602 0.00011030104374815932
138 4 -46.4363951990785 -46.42629 0.0025262997696238187 0.0004829889576362218 0.0005297018029042378 1.4969275933609732e-05
139 4 -46.45463652243057 -46.443301 0.0028338806076426692 0.000855049660239352 0.0018184215682838787 0.00024050388687660347
140 4 -46.45132385764979 -46.439002 0.003080464412446915 0.0009776437682034876 0.00141697353539154 0.00011509877704426502
141 4 -46.44219404566512 -46.432438 0.0024390114162802234 0.0008916562245204723 0.0010104691979471716 5.904351902924403e-05
142 4 -46.41838031946044 -46.412654 0.0014315798651090006 0.0010993862670281033 0.0018019597664764885 0.00019133118780950242
143 4 -46.455923399395104 -46.443231 0.0031730998487766726 0.0006931717467124459 0.0016915909671075926 0.00021075721301096312
144 4 -46.44135996997971 -46.431513 0.0024617424949262556 0.0011445971446117037 0.001680544852123858 0.00013452706562123548
145 4 -46.44453730612591 -46.435608 0.002232326531476758 0.0007081471854312233 0.0009593039143045338 5.897538221045286e-05
146 4 -46.45126272029734 -46.437689 0.0033934300743361234 0.0007229338604145363 0.00121770850370686 0.00014247445169003704
147 4 -46.437496373558425 -46.428447 0.0022623433896065137 0.000867864760327174 0.002060081551783812 0.00030871963438852966
148 4 -46.44290243879759 -46.432255 0.002661859699397695 0.0005285309463279407 0.0006274201144368897 5.6467895716272644e-05
149 4 -46.45479908196509 -46.442315 0.00312102049127283 0.0008613398215704701 0.002424436841825334 0.00041188527103212764
150 4 -46.44914733842139 -46.436613 0.003133584605347295 0.00048299355927062496 0.0005321240456885968 3.9069041897419854e-05
151 4 -46.440897049942485 -46.430825 0.002518012485621668 0.000751638990042375 0.0013999871427981042 0.00016799849154488928
152 4 -46.44330901237248 -46.43312 0.00254725309311965 0.0004849740550639579 0.0007272771136231361 6.331929220965711e-05
153 4 -46.44514050645867 -46.434347 0.0026983766146670973 0.0007119851185296598 0.0012844516339668068 0.00015873055718315827
154 4 -46.43963781199474 -46.430573 0.002266202998685074 0.0007257899072795773 0.0013157461761297276 0.00014305890422417234
155 4 -46.46201463818412 -46.445665 0.00408740954603104 0.0008319923196626293 0.0018078915896701322 0.00027299948563328105
156 4 -46.44734366308229 -46.435898 0.0028614157705728616 0.0007089367277978006 0.0018693009388538807 0.0002655935684572624
157 4 -46.452762489856646 -46.442107 0.002663872464161443 0.0005069910784459586 0.0006020930160697763 3.2052038652122746e-05
158 4 -46.44683257345916 -46.434432 0.003100143364790142 0.0008347024803112542 0.001092982159049268 9.517247779204954e-05
159 4 -46.45030335031049 -46.436308 0.0034988375776237035 0.0009913871329626281 0.0018391508910364043 0.00024912330027183167
160 4 -46.43241704396975 -46.423938 0.0021197609924374916 0.0007728067973914503 0.001463463016273387 0.00019917724528171728
161 4 -46.43696424697347 -46.428115 0.0022123117433672235 0.0005387066304819582 0.0008584497655658133 9.335923333310862e-05
162 4 -46.43547574970131 -46.4269 0.002143937425326925 0.0010053604531392894 0.001845719913746395 0.0002452373931423159
163 4 -46.43185011810819 -46.421142 0.00267702952704596 0.0009126886641314256 0.0013091501059847952 9.422144865413522e-05
164 4 -46.441027931074885 -46.432233 0.002198732768722067 0.0006930676564169715 0.0007253109677924358 2.4465462785215792e-05
165 4 -46.44092669813916 -46.429408 0.0028796745347889896 0.0007160453850936812 0.0010683276650915673 9.398920583867938e-05
166 4 -46.45969531395687 -46.445145 0.0036375784892186402 0.0008295265373233167 0.0017760382878755743 0.00024241817345740878
167 4 -46.445788312005085 -46.435868 0.0024800780012714796 0.00100314188656418 0.0023760747042128115 0.0003903232532308255
168 4 -46.45154490028276 -46.439663 0.0029704750706898153 0.0004754947190028507 0.0011194034125372317 0.00011583612260448706
169 4 -46.43606532710346 -46.428287 0.001944581775864762 0.0010326775464137706 0.001277000391542618 7.062829560535224e-05
170 4 -46.43233195766974 -46.424584 0.0019369894174339208 0.0005466185655494344 0.0008032957114288611 5.904556268523887e-05
171 4 -46.41876087497561 -46.413045 0.0014289687439035248 0.0008981113429594248 0.001248322073825501 7.402047779132758e-05
172 4 -46.44592630332222 -46.436994 0.002233075830554654 0.0008463264433178464 0.0013319391878010044 0.00016929450548613942
173 4 -46.45734620675238 -46.443604 0.003435551688095728 0.0007005851479947928 0.0011770463032523403 0.00012299374593144577
174 4 -46.45312682749826 -46.439718 0.0033522068745650557 6.681200720495586e-07 0 1.7738214171819384e-07
175 4 -46.44918479616406 -46.435527 0.0034144490410152883 0.0008657925432039532 0.0009338393866184911 5.636202207533206e-05
176 4 -46.445141875971004 -46.434787 0.002588718992750927 0.0008849577339569384 0.0011732919500277842 7.007852066675434e-05
177 4 -46.447851201401 -46.434929 0.0032305503502509936 0.001002499957078758 0.0013494917561808224 8.897716401849655e-05
178 4 -46.43668063353927 -46.426499 0.002545408384817094 0.0009092113669950197 0.0012489379488189155 9.236935178712532e-05
179 4 -46.44928974424966 -46.437025 0.00306618606241571 0.0006791254357170951 0.0009384188830154686 7.462556000400733e-05
180 4 -46.43879791459252 -46.428937 0.0024652286481305907 0.0008989419121011563 0.0012863529842154521 0.00010919795154973112
181 4 -46.454107459780765 -46.442516 0.0028978649451918415 0.0005036271279247575 0.0009485546900416443 0.00014198169492589613
182 4 -46.44054999980222 -46.428736 0.0029534999505553827 0.0007535697012509794 0.001424321592899581 0.00016920328384481347
183 4 -46.444259605870684 -46.433359 0.0027251514676702726 0.0008908886341775989 0.001276381604380132 0.00010374432031801368
184 4 -46.45257081525463 -46.438799 0.0034429538136571125 0.0006854672646123359 0.0008186940820599596 3.69327661558896e-05
185 4 -46.454766566267466 -46.441993 0.0031933915668673762 0.000700170884480053 0.001887735150914979 0.00026731835922615035
186 4 -46.44945544711332 -46.439033 0.0026056117783301858 0.0006781466154773459 0.0008215680130092699 5.231575765831949e-05
187 4 -46.44853153750023 -46.436967 0.0028911343750568363 0.0008575232991590758 0.0014823235139469384 0.00018091399464035315
188 4 -46.43754325086977 -46.427245 0.002574562717443385 0.0008765266342616594 0.0012938856209109056 0.00010153952993677622
189 4 -46.4513019292496 -46.438046 0.003313982312400654 0.0009900586759261129 0.0016272885423304622 0.00017530798489826007
190 4 -46.4280656680429 -46.420083 0.001995667010724844 0.0011576950634846583 0.002395244872659161 0.00036599064609429483
191 4 -46.46059498709331 -46.445247 0.0038369967733267174 0.000686903916904257 0.0012193309640946546 0.00012808375704186076
192 4 -46.459025785171164 -46.446044 0.003245446292790888 0.0006819062231244177 0.0013053290772828128 0.00014055077307399273
193 4 -46.447207626581196 -46.434472 0.003183906645299217 0.0007033250304638228 0.0008323340675474 6.714689687009537e-05
194 4 -46.45647747568918 -46.44458 0.0029743689222936354 0.0004969729000586183 0.0009744208536356352 8.595927163183941e-05
195 4 -46.45401291587393 -46.441776 0.0030592289684836516 0.0008612512056224982 0.0013392318693937952 0.00013998143775270926
196 4 -46.44930185283699 -46.436389 0.003228213209247599 0.0010034770631658098 0.0017867411676009484 0.00020411915643921055
197 4 -46.459861895775845 -46.446416 0.0033614739439613572 0.000488594160981812 0.0006588778338963909 6.598253781112791e-05
198 4 -46.465703400979386 -46.449806 0.003974350244845937 0.0009395124125059612 0.002135055034419488 0.0003147147500251622
199 4 -46.434618465244455 -46.427189 0.0018573663111141059 0.0007681988530765825 0.0010507882755341346 7.240029742800449e-05
200 4 -46.43616012456896 -46.427857 0.0020757811422384975 0.0007642483633567896 0.001487666629322578 0.00018340351317215186
201 4 -46.45574260525927 -46.44004 0.003925651314816037 0.0005000785448087984 0.0007572027469575109 5.8185902022429345e-05
202 4 -46.44835282564956 -46.437214 0.0027847064123900367 0.0007072954154425436 0.001505586264549461 0.0001800441773805574
203 4 -46.431615521115596 -46.422628 0.002246880278898189 0.0007344706004608605 0.0016017134575197897 0.00026161414991457817
204 4 -46.45731094750583 -46.443535 0.003443986876458638 0.0009771773438897833 0.0015903043733826552 0.00017020458593514665
205 4 -46.45140865815183 -46.439922 0.0028716645379560646 0.0008658041861061098 0.0015304933845005665 0.00015364490088172255
206 4 -46.449569627854146 -46.437675 0.002973656963536797 0.001119442304883411 0.002440246094147064 0.00040760051063783273
207 4 -46.4583829767578 -46.445558 0.003206244189449592 0.0006753640397538645 0.0011339241597214515 0.00012024341081305237
208 4 -46.451268042277675 -46.439106 0.003040510569418231 0.000989413583058733 0.0018307310015400948 0.00024633503976515236
209 4 -46.45824710812023 -46.443073 0.003793527030058641 0.0004749402927287411 0.0005766870901971016 2.8811396973629894e-05
210 4 -46.45358101693048 -46.4397 0.003470254232619041 0.0006954516211522216 0.0012041744059728225 0.00011613050928430017
211 4 -46.448156060799796 -46.436374 0.0029455151999489004 0.0007321360077954635 0.0014616565944160756 0.00022875618669642586
212 4 -46.43662351947536 -46.426557 0.002516629868839715 0.0007296579888705836 0.0013596242127882248 0.00012567024626342974
213 4 -46.44481234126917 -46.434009 0.0027008353172917055 0.0008676630919453794 0.0013911311943882213 0.0001548295709251023
214 4 -46.44728684790516 -46.436262 0.0027562119762905013 0.0011124532015664346 0.002503347159304918 0.00032180781020856307
215 4 -46.4440960725312 -46.434505 0.0023977681328002376 0.0008656176995905363 0.0010416371729157902 5.0256229364311745e-05
216 4 -46.45092745539074 -46.438768 0.0030398638476842876 0.0008453593746008044 0.0010982850267576263 8.722900779574594e-05
217 4 -46.45107993509902 -46.440254 0.0027064837747534654 0.00048824859173510627 0.000606989291503565 5.8412978354836905e-05
218 4 -46.43457247574509 -46.42286 0.002928118936273094 0.0004966701696984103 0.0007365242697969973 7.580604706675162e-05
219 4 -46.42603852405342 -46.418078 0.0019901310133541017 0.0010489724772319322 0.002028412186908765 0.0002481860747851792
220 4 -46.45342317155173 -46.440513 0.003227542887930923 0.0006995827567011135 0.0011581899671470135 0.0001378524597982769
221 4 -46.41575493742518 -46.409824 0.001482734356294202 0.0007527977994234758 0.0017595738120351758 0.00023929190342972197
222 4 -46.45492583800971 -46.440329 0.0036492095024271975 0.0005005573414804818 0.0009534044262536227 0.0001069299129887533
223 4 -46.44997363418494 -46.43773 0.003060908546235197 0.0006817503197839165 0.0009261803280139349 7.406594239153779e-05
224 4 -46.42531398596522 -46.416525 0.002197246491304483 0.0005574123984829012 0.0007573664898845208 5.999084188670149e-05
225 4 -46.45383418835599 -46.440293 0.0033852970889984846 0.0006952778579969145 0.0007725386721711737 1.8967912200650827e-05
226 4 -46.45276775293753 -46.43839 0.0035944382343835457 0.0005074067278331188 0.0005612022808221648 1.7048501220182102e-05
227 4 -46.45371472608478 -46.438916 0.003699681521196041 0.0006927906710794425 0.0016508785539826967 0.00021608412407982916
# GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.739448261058 -279.068761 0.01372136412258366 2.284609712452298 1.7563531607236627 0.04751025250566793
229 24 -279.90147921573714 -279.784296 0.004882633989048202 0.9481136452153935 0.9057668890923312 0.024091449251364624
230 24 -279.9930345834091 -279.901657 0.0038073993087124336 0.2793975866729669 0.0015659463592345684 0.011278221991559983
231 24 -279.6325452242406 -279.584238 0.002012801010022732 1.5733816465810007 1.0355722476061242 0.05514579569231378
232 24 -279.90148166266323 -279.784283 0.004883277610967222 0.9481032754913046 0.905639618850677 0.024120425167106118
233 24 -279.18080124806863 -279.302158 0.005056531330474456 2.3891188371866305 1.77196513720784 0.06278114783916793
234 24 -279.58906859105673 -279.55564 0.0013928579606978058 1.9510647863286978 1.4056265063522388 0.05372915532610325
235 24 -279.0100891215767 -279.246939 0.009868744934304155 1.5761033579903676 0.48139641510505654 0.08186316538022802
236 24 -279.18080522134665 -279.302157 0.005056324110557379 2.3891166644127657 1.7719533466996242 0.06278160954724368
237 24 -279.0102375502916 -279.246935 0.009862393737850065 1.575285674402352 0.4809484797522494 0.08192552376695635
238 24 -279.9930001653126 -279.896025 0.004040631888024393 0.28072677676393853 0.010605498385271668 0.011260869903753065
239 24 -279.6328051480897 -279.584237 0.0020236728370714254 1.5722786868863698 1.035836120943849 0.05511223656496819
240 24 -278.86075007654006 -279.124427 0.010986538477498678 2.3852747307340905 1.8095458871694858 0.06238817121884236
241 24 -279.29190591647296 -279.379366 0.0036441701469603536 1.7789672506582184 0.898269270570913 0.07654340650757413
242 24 -279.2918490640425 -279.37937 0.0036467056648964067 1.7789303275142387 0.8980813549985325 0.07655044273365744
243 24 -278.8607478268928 -279.124427 0.010986632212800865 2.385274281567155 1.8095233743624317 0.06238403465986558
244 24 -279.9930345834459 -279.901657 0.0038073993102448376 0.2793975848258766 0.001570374477632644 0.011277603239266031
245 24 -279.9061139309274 -279.79264 0.004728080455308259 0.8363547188863095 0.8392614851641887 0.02424521197795241
246 24 -279.99300016527536 -279.896025 0.004040631886473041 0.2807267786231102 0.010602432928342438 0.011261323513793981
247 24 -278.89696993514394 -279.206496 0.01289691936900302 1.3891331839743348 0.005326518562813801 0.06646589334290492
248 24 -279.589073028376 -279.55564 0.0013930428490003994 1.9510569002456686 1.4056318995939159 0.05372827873849301
249 24 -279.90612473550664 -279.79264 0.004728530646109637 0.8363685632634088 0.8392625707893806 0.02424752361721317
# GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219557288 -345.175835 0.0010271014757070893 2.7173194971821832 1.0573953217004513 0.13920385992256804
251 30 -346.8222185522381 -346.361714 0.01535015174126973 1.6322373485613355 1.2202849393785045 0.10106307991224969
252 30 -346.3071027507994 -345.795524 0.017052625026646714 2.4362466308846837 2.112860875265572 0.11715934013603618
253 30 -344.88601372875223 -345.164602 0.009286275708259002 3.3147787633933032 1.765832198707454 0.15759677446011214
254 30 -346.96761301218453 -346.593523 0.012469667072817476 1.328225119563322 0.011488671289579136 0.0867336501905742
255 30 -346.7947214978848 -346.396186 0.013284516596159316 1.7437079247599123 0.9954683928312341 0.09785709743694725
256 30 -345.0963509144584 -345.319406 0.007435169518053423 3.7551265110704346 1.7720408520962492 0.18048991544072232
257 30 -345.64880338196093 -345.594794 0.0018003127320317465 3.4299601696031115 1.516014156909493 0.16692725153224133
258 30 -346.28571889379367 -345.98566 0.010001963126455848 2.7076655854015788 1.4062522652198646 0.135567347830497
259 30 -345.70736983806177 -345.383994 0.01077919460205976 2.4642377742207775 0.9635743079908264 0.13377912603826436
260 30 -346.967241343756 -346.582564 0.012822578125199395 1.3289966079030269 0.012674058702720292 0.0867365474720717
261 30 -345.3320821616009 -345.452139 0.004001894613302663 4.516038363766923 2.7877194059915715 0.1519621208076951
262 30 -346.96761983844345 -346.593523 0.012469894614781651 1.3282094312155743 0.011488340001932391 0.08673288204709362
263 30 -345.5947013217084 -345.281949 0.010425077390279588 2.924115031189873 1.8731426858085318 0.13002077711700424
264 30 -346.15834589490623 -345.928661 0.007656163163541881 3.427695980586221 2.1008744724980595 0.13299941726630277
265 30 -344.6852467772316 -345.111657 0.014213674092278932 4.880436611796922 3.3580683192526024 0.1517799709330098
266 30 -346.8149416103522 -346.367123 0.014927287011740493 1.7009938776519364 1.3357971308825305 0.10138601890366619
267 30 -346.9671913058219 -346.582565 0.012820876860731308 1.3289846809202763 0.012547437347920888 0.08673752913957923
268 30 -344.5298815893453 -344.91356 0.012789280355157947 4.310110687313955 3.4418344030629946 0.12938520146569457
269 30 -346.3482193282649 -345.836703 0.017050544275497258 2.1780960179125843 1.6087691475914125 0.11778998088275645
270 30 -344.91481192960117 -344.984307 0.002316502346627658 3.5198661609738178 2.542628781803588 0.12205494213422906
271 30 -346.78546253187096 -346.393931 0.013051051062365104 1.9419773262083757 1.211680725041048 0.09899560109165166
# Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800669394 -1105.601723 0.008573429330606359 31.15937713289792 31.398538862958276 0.5823254415642086
273 100 -1098.9963438565114 -1099.673012 0.006766681434885413 34.3263274387285 32.03167217885341 0.6352150929372125
274 100 -1123.7499008571597 -1121.31506 0.0243484085715977 23.69893271426967 20.81076453205443 0.48399813874034286
# Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004492394 -279.911828 0.0033821853849739605 0.28072704732620796 0.00275309353273731 0.011629152919024936
276 48 -551.0944516554606 -555.359452 0.08885417384457146 6.531048628273416 0.003020630397781231 0.1946214793904008
277 40 -458.20934175888334 -459.216162 0.025170506027916418 5.604001964142627 5.046136400330455 0.10969248561120813
278 40 -459.8569274527356 -461.144076 0.03217871368160985 2.687848581178364 0.005582740008275506 0.08164260423037972
279 24 -279.89627101211363 -279.635146 0.010880208838067063 1.2363350260479538 1.2887998367287297 0.008642248335812055
280 30 -346.96761341377777 -346.592525 0.012502947125924872 1.328224331654502 0.008446203407448815 0.0866775196960956
281 30 -345.8876968558092 -345.744506 0.004773028526974106 3.9916281909889 3.1249613669778387 0.08608541898268014
# Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818718417 -66.990732 0.06542797660197763 6.0301444584899875e-15 0 1.0418460076137375e-15
283 8 -72.67688678060918 -72.957807 0.03511502742385275 1.8188882714724475e-14 0 3.0848443013005897e-15
284 8 -94.2068913515095 -94.145745 0.007643293938686568 1.120126964868714e-14 0 1.6897887368456255e-15
285 8 -94.43959930554486 -94.554682 0.014385336806892468 8.110245985011522e-15 0 1.3334217266054477e-15
286 8 -79.39843481427653 -79.438363 0.004991023215433543 2.401721927299784e-14 0 3.448774830531557e-15
287 8 -69.38881649254589 -69.627817 0.029875063431763493 3.811576920799142e-15 0 5.668208957754217e-16
288 8 -83.0544675596831 -82.604907 0.056195069960388366 8.217277256975898e-15 0 1.1401470045857565e-15
289 8 14.369139619261436 14.89048 0.06516754759232057 3.96465196031612e-14 0 6.0483663795000515e-15
290 8 -94.13370638390991 -94.367599 0.029236577011261033 1.6027849366413103e-14 0 2.4082017744712e-15
291 8 -89.3860486967599 -89.248227 0.017227712094987524 4.4920857845571074e-15 0 7.308968245448947e-16
292 8 -87.4961331457086 -87.211997 0.03551701821357511 6.053067447403347e-15 0 9.750591537886304e-16
293 8 -93.42132541787825 -93.66897 0.030955572765218875 3.6008353228542e-15 0 5.422845090373998e-16
294 8 -8.05220200744081 -7.989166 0.007879500930101258 8.37615599717285e-14 0 1.4154647867576734e-14
295 8 -85.37693466980387 -84.982834 0.04926258372548453 2.012901243728034e-15 0 3.2150208421436826e-16
296 8 -92.37316599520237 -92.536373 0.020400875599703383 2.066747802032628e-14 0 3.3964440056729237e-15
297 8 -26.571488014509377 -26.77612 0.025578998186327695 4.944811992692676e-14 0 8.786894746130533e-15
298 8 -77.90862143818221 -77.544107 0.04556430477277651 6.110228986691089e-15 0 8.592663617671784e-16
299 8 -80.5555942139656 -80.114217 0.055172151745701115 4.978258945317622e-15 0 7.753491136168004e-16
300 8 -41.83480737798548 -42.143041 0.03852920275181493 4.5380392878684915e-14 0 7.209081326389942e-15
301 8 -91.02064652028135 -91.040671 0.0025030599648321328 6.541093864860323e-15 0 8.98369920121489e-16
302 8 -84.76860696915402 -84.499231 0.03367199614425331 3.4553710814806164e-14 0 6.141101805319978e-15
303 8 -60.712306618297056 -61.825173 0.13910829771286792 1.473315489629463e-14 0 2.6831473963947103e-15
304 8 -91.58119533929802 -91.156873 0.053040292412251944 3.08613560358531e-15 0 4.728747775295528e-16
305 8 -54.286327846205914 -54.658744 0.046552019224260555 7.844344062905113e-14 0 1.3073670282202738e-14
306 8 -72.29250987775148 -72.277255 0.0019068597189360048 1.8592457258830856e-15 0 2.8494640096539864e-16
307 8 -75.14362522551714 -74.923334 0.02753640318964301 4.798971335323489e-15 0 7.290988559421896e-16
308 8 -64.41770167110971 -64.798066 0.04754554111128684 1.1636017165215149e-14 0 1.828109423100225e-15
309 8 -93.30049447178429 -93.048342 0.03151905897303564 6.39564015571583e-15 0 1.120481722993669e-15
310 8 -63.56337379943347 -64.38702 0.10295577507081699 3.916665646444896e-15 0 6.006389685388654e-16
311 8 -88.81213089938878 -88.352871 0.057407487423597914 1.3390294061933392e-14 0 2.2946054778483216e-15
# Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.389215240182413 -16.763625 0.1872048799087942 7.391794945902238e-16 0 2.706168622523819e-16
313 2 16.196246482301632 16.314145 0.058949258849184005 4.580372603963489e-14 0 1.5491658881631547e-14
314 2 -21.24230444992619 -21.209071 0.016616724963094853 2.2948512556897744e-15 0 8.52330318836443e-16
315 2 -15.80560305023002 -15.780524 0.012539525115010441 3.168531795878551e-14 0 1.279380247576345e-14
316 2 -19.05541566138774 -19.002205 0.0266053306938705 2.1011350207924772e-15 0 7.175881017054773e-16
317 2 -22.674158243817757 -22.620568 0.026795121908879338 1.2479403436383202e-15 0 4.706883031483736e-16
318 2 4.0424736011404185 4.096885 0.027205699429790897 1.2123190937582117e-14 0 3.6938045215132815e-15
319 2 56.210386679176736 56.26276 0.02618666041163209 1.4388716542864147e-13 0 5.070889793679957e-14
320 2 -22.558104170422524 -22.585113 0.013504414788737762 4.059911185733466e-15 0 1.5913196686293911e-15
321 2 -21.75997641267593 -21.795501 0.0177622936620363 5.389157964038493e-16 0 1.8041124150158794e-16
322 2 33.30762745272851 33.110078 0.09877472636425466 2.3260153819853645e-14 0 8.455620463069616e-15
323 2 -20.821568983888593 -20.885998 0.032214508055703917 7.560529131576252e-16 0 2.7755575615628914e-16
324 2 -23.552386060591104 -23.601336 0.024474969704447957 6.521564423070088e-16 0 1.8823556717969167e-16
325 2 -23.171474216911587 -23.207313 0.017919391544205965 7.678731675328524e-16 0 2.70141730972274e-16
326 2 -19.781756815797394 -19.898089 0.058166092101302524 7.937712492470014e-15 0 3.2173338067783184e-15
327 2 -23.450283635348274 -23.405474 0.022404817674136268 9.609381656298967e-16 0 3.108046227791779e-16
328 2 -4.653024676035037 -4.781324 0.06414966198248129 2.550130858007384e-14 0 7.572067972638763e-15
329 2 -18.67535879352914 -18.864936 0.09478860323543081 1.1701040968498854e-15 0 4.1402066959979794e-16
330 2 -17.534418108765703 -17.813086 0.13933394561714785 2.309724214262959e-16 0 7.632783294297951e-17
331 2 -11.048380148762785 -11.197201 0.07441042561860733 6.754757724254938e-15 0 2.288389385392738e-15
332 2 -23.684909655838823 -23.696705 0.0058976720805894445 5.667762650383236e-16 0 1.964574336543734e-16
# Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.13347922265706 -19.075994 0.014371305664264256 1.2674587096836563e-14 0 2.8909866941056552e-15
334 4 -35.26070620807738 -34.873619 0.09677180201934554 1.9356336902258832e-15 0 4.519677456367906e-16
335 4 -43.93366453110218 -43.950003 0.0040846172244553 8.860752879714915e-16 0 2.0469737016526324e-16
336 4 -41.03690481092868 -40.991909 0.011248952732170636 3.702031330781809e-15 0 8.94647492662622e-16
337 4 -43.42242782737713 -43.453929 0.007875293155718666 3.444429536492223e-14 0 9.89272733691168e-15
338 4 -42.67380781365308 -42.686077 0.003067296586729995 1.6593612204935944e-15 0 3.524741262750375e-16
339 4 -33.58853811608821 -33.224653 0.09097127902205138 1.006462581706231e-15 0 1.9660199394403813e-16
340 4 -27.011636580625847 -26.862709 0.03723189515646208 8.171636482432781e-15 0 2.195515713251763e-15
341 4 -25.590091468792146 -25.519883 0.0175521171980364 1.0343986046296224e-15 0 2.301399811462564e-16
342 4 3.4418818051531552 3.463071 0.00529729871171114 2.1689862976731427e-14 0 5.2615665098136354e-15
343 4 -31.907218209141885 -31.59595 0.07781705228547153 7.670224571430037e-16 0 2.1047978175185259e-16
344 4 -45.06026254959207 -45.100466 0.010050862601982402 3.743471296378091e-15 0 9.82447663368852e-16
345 4 -46.03951744948016 -46.052258 0.003185137629960977 9.068473334874784e-16 0 2.0816681711721685e-16
346 4 -30.242968448077995 -30.001189 0.060444862019498835 1.8511417827596784e-16 0 4.2717565595928875e-17
347 4 -22.958084049413888 -22.8504 0.026921012353471774 5.968255550949702e-16 0 1.3010426069826053e-16
348 4 -9.129806457248064 -9.164691 0.008721135687983939 1.2718201397438407e-14 0 2.896409963722609e-15
349 4 -24.217621737913273 -24.150343 0.016819684478318386 1.3280189137908218e-15 0 2.6917125935573455e-16
350 4 -46.44757243313936 -46.426795 0.005194358284839495 2.1097432769115157e-15 0 5.608939238991676e-16
351 4 -28.620710201064252 -28.451145 0.04239130026606297 3.807935061595118e-15 0 1.0633132106289504e-15
352 4 40.315142241538865 40.341566 0.0066059396152837735 2.6988587583064673e-14 0 5.549690272536343e-15
353 4 19.512005124380416 19.617912 0.026476718904896224 4.953963129005879e-14 0 1.0630359936215605e-14
354 4 -27.063172312141294 -26.954384 0.02719707803532323 4.2746416544463365e-16 0 1.155036714421224e-16
355 4 -46.368171636184556 -46.323696 0.011118909046139436 4.462841737237832e-15 0 1.2819606487468604e-15
356 4 -45.872801325008396 -45.828947 0.010963581252099175 4.279559650962984e-15 0 1.2200888447703544e-15
357 4 -38.471378510755876 -38.16029 0.07777212768896824 1.6121247356992433e-15 0 3.804826823975797e-16
358 4 -33.067647342015434 -32.919741 0.03697658550385796 2.974136765539587e-14 0 8.431768015274935e-15
359 4 -41.34512954729189 -41.272675 0.018113636822972623 7.15720788941016e-15 0 2.0560132372657303e-15
360 4 -39.958286559381506 -39.753322 0.05124113984537715 3.4005674599510193e-15 0 8.738703457725505e-16
361 4 -37.66196898540187 -37.547435 0.028633496350467524 4.931756832922592e-15 0 1.3121014691419575e-15
362 4 -36.89708070510661 -36.52595 0.09278267627665215 1.3184309266582198e-15 0 2.859402529568437e-16
363 4 -45.03333642367108 -45.016087 0.004312355917770461 7.840566313642486e-16 0 1.9110870293677826e-16

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potentials/Ta_coeff.mlpod → potentials/Ta_coeff.pod
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potentials/Ta_param.mlpod → potentials/Ta_param.pod
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