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exapde
2022-12-01 00:11:21 -05:00
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2
doc/src/Commands_all.rst
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@ -125,7 +125,7 @@ additional letter in parenthesis: k = KOKKOS.
* :doc:`group2ndx <group2ndx>` * :doc:`group2ndx <group2ndx>`
* :doc:`hyper <hyper>` * :doc:`hyper <hyper>`
* :doc:`kim <kim_commands>` * :doc:`kim <kim_commands>`
* :doc:`fitpod <fitpod>` * :doc:`fitpod <fitpod_command>`
* :doc:`mdi <mdi>` * :doc:`mdi <mdi>`
* :doc:`ndx2group <group2ndx>` * :doc:`ndx2group <group2ndx>`
* :doc:`neb <neb>` * :doc:`neb <neb>`

2
doc/src/Packages_details.rst
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@ -1825,7 +1825,7 @@ This package has :ref:`specific installation instructions <ml-pod>` on the
* src/ML-POD: filenames -> commands * src/ML-POD: filenames -> commands
* :doc:`pair_style pod <pair_pod>` * :doc:`pair_style pod <pair_pod>`
* :doc:`command_style fitpod <fitpod>` * :doc:`command_style fitpod <fitpod_command>`
* examples/PACKAGES/pod * examples/PACKAGES/pod
---------- ----------

2
doc/src/commands_list.rst
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@ -42,7 +42,7 @@ Commands
echo echo
fix fix
fix_modify fix_modify
fitpod fitpod_command
group group
group2ndx group2ndx
hyper hyper

25
doc/src/fitpod.rst → doc/src/fitpod_command.rst
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@ -8,18 +8,18 @@ Syntax
.. parsed-literal:: .. parsed-literal::
fitpod pod.txt data.txt fitpod Ta_param.pod Ta_data.pod
* fitpod = style name of this command * fitpod = style name of this command
* pod.txt = an input file that describes proper orthogonal descriptors (PODs) * Ta_param.pod = an input file that describes proper orthogonal descriptors (PODs)
* data.txt = an input file that specifies DFT data used to fit a POD potential * Ta_data.pod = an input file that specifies DFT data used to fit a POD potential
Examples Examples
"""""""" """"""""
.. code-block:: LAMMPS .. code-block:: LAMMPS
fitpod pod.txt data.txt fitpod Ta_param.pod Ta_data.pod
Description Description
""""""""""" """""""""""
@ -31,7 +31,7 @@ command. The first input file describes a POD potential, while the
second input file specifies the DFT data. second input file specifies the DFT data.
Below is a one-line description of all the keywords that can be assigned Below is a one-line description of all the keywords that can be assigned
in the first input file (``pod.txt``): in the first input file (``Ta_param.pod``):
* species (STRING): Chemical symbols for all elements in the system and have to match XYZ training files. * species (STRING): Chemical symbols for all elements in the system and have to match XYZ training files.
* pbc 1 1 1 (INT): three integer constants specify boundary conditions * pbc 1 1 1 (INT): three integer constants specify boundary conditions
@ -46,10 +46,11 @@ in the first input file (``pod.txt``):
* fourbody_snap_twojmax 0 (INT): band limit for SNAP bispectrum components (0,2,4,6,8... allowed) * fourbody_snap_twojmax 0 (INT): band limit for SNAP bispectrum components (0,2,4,6,8... allowed)
* fourbody_snap_chemflag 0 (BOOL): turns on/off the explicit multi-element variant of the SNAP bispectrum components * fourbody_snap_chemflag 0 (BOOL): turns on/off the explicit multi-element variant of the SNAP bispectrum components
* quadratic_pod_potential 0 (BOOL): turns on/off quadratic POD potential * quadratic_pod_potential 0 (BOOL): turns on/off quadratic POD potential
* basename_for_output_files pod (STRING): a basename string added to the output files
All keywords except species have default values. If keywords are not set All keywords except species have default values. If keywords are not set
in the input file, their defaults are used. Next, we describe all the in the input file, their defaults are used. Next, we describe all the
keywords that can be assigned in the second input file (``data.txt``): keywords that can be assigned in the second input file (``Ta_data.pod``):
* file_format extxyz (STRING): only extended xyz format is currently supported * file_format extxyz (STRING): only extended xyz format is currently supported
* file_extension xyz (STRING): extension of the data files * file_extension xyz (STRING): extension of the data files
@ -66,13 +67,13 @@ All keywords except path_to_training_data_set have default values. If
keywords are not set in the input file, their defaults are used. On keywords are not set in the input file, their defaults are used. On
successful training, it produces a number of output files: successful training, it produces a number of output files:
* ``training_errors.txt`` reports the errors in energy and forces for the training data set * ``basename_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``training_analysis.txt`` reports detailed errors for all training configurations * ``basename_training_analysis.pod`` reports detailed errors for all training configurations
* ``test_errors.txt`` reports errors for the test data set * ``basename_test_errors.pod`` reports errors for the test data set
* ``test_analysis.txt`` reports detailed errors for all test configurations * ``basename_test_analysis.pod`` reports detailed errors for all test configurations
* ``coefficients.txt`` contains the coefficients of the POD potential * ``basename_coefficients.pod`` contains the coefficients of the POD potential
After training the POD potential, ``pod.txt`` and ``coefficients.txt`` After training the POD potential, ``Ta_param.pod`` and ``basename_coefficients.pod``
are two files needed to use the POD potential in LAMMPS. See are two files needed to use the POD potential in LAMMPS. See
:doc:`pair_style pod <pair_pod>` for using the POD potential. Examples :doc:`pair_style pod <pair_pod>` for using the POD potential. Examples
about training and using POD potentials are found in the directory about training and using POD potentials are found in the directory

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doc/src/pair_pod.rst
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@ -16,7 +16,7 @@ Examples
.. code-block:: LAMMPS .. code-block:: LAMMPS
pair_style pod pair_style pod
pair_coeff * * pod.txt coefficient.txt pair_coeff * * Ta_param.pod Ta_coefficients.pod Ta
Description Description
""""""""""" """""""""""
@ -25,13 +25,13 @@ Description
Pair style *pod* defines the proper orthogonal descriptor (POD) Pair style *pod* defines the proper orthogonal descriptor (POD)
potential :ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of potential :ref:`(Nguyen) <Nguyen20221>`. The mathematical definition of
the POD potential is described from :doc:`fitpod <fitpod>`, which is the POD potential is described from :doc:`fitpod <fitpod_command>`, which is
used to fit the POD potential to *ab initio* energy and force data. used to fit the POD potential to *ab initio* energy and force data.
Only a single pair_coeff command is used with the *pod* style which Only a single pair_coeff command is used with the *pod* style which
specifies a POD parameter file followed by a coefficient file. specifies a POD parameter file followed by a coefficient file.
The coefficient file (``coefficient.txt``) contains coefficients for the The coefficient file (``Ta_coefficients.pod``) contains coefficients for the
POD potential. The top of the coefficient file can contain any number of POD potential. The top of the coefficient file can contain any number of
blank and comment lines (start with #), but follows a strict format blank and comment lines (start with #), but follows a strict format
after that. The first non-blank non-comment line must contain: after that. The first non-blank non-comment line must contain:
@ -40,13 +40,32 @@ after that. The first non-blank non-comment line must contain:
This is followed by *ncoeff* coefficients, one per line. The coefficient This is followed by *ncoeff* coefficients, one per line. The coefficient
file is generated after training the POD potential using :doc:`fitpod file is generated after training the POD potential using :doc:`fitpod
<fitpod>`. <fitpod_command>`.
The POD parameter file (``pod.txt``) can contain blank and comment lines The POD parameter file (``Ta_param.pod``) can contain blank and comment lines
(start with #) anywhere. Each non-blank non-comment line must contain (start with #) anywhere. Each non-blank non-comment line must contain
one keyword/value pair. See :doc:`fitpod <fitpod>` for the description one keyword/value pair. See :doc:`fitpod <fitpod_command>` for the description
of all the keywords that can be assigned in the parameter file. of all the keywords that can be assigned in the parameter file.
As an example, if a LAMMPS indium phosphide simulation has 4 atoms
types, with the first two being indium and the third and fourth being
phophorous, the pair_coeff command would look like this:
.. code-block:: LAMMPS
pair_coeff * * pod InP_param.pod InP_coefficients.pod In In P P
The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
The two filenames are for the parameter and coefficient files, respectively.
The two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the
POD 'In' element. The two trailing 'P' arguments map LAMMPS atom types
3 and 4 to the POD 'P' element.
If a POD mapping value is specified as NULL, the mapping is not
performed. This can be used when a *pod* potential is used as part of
the *hybrid* pair style. The NULL values are placeholders for atom
types that will be used with other potentials.
Examples about training and using POD potentials are found in the Examples about training and using POD potentials are found in the
directory lammps/examples/PACKAGES/pod. directory lammps/examples/PACKAGES/pod.
@ -64,7 +83,7 @@ This pair style does not compute per-atom energies and per-atom stresses.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`fitpod <fitpod>`, :doc:`fitpod <fitpod_command>`,
Default Default
""""""" """""""

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examples/PACKAGES/pod/Ta/Ta_coefficients.pod
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@ -1,33 +1,33 @@
POD_coefficients: 32 POD_coefficients: 32
-4.443926085059992 -4.443926082994502
4.250779453545699 4.25077562427151
-2.317635261306178 -2.317636614089875
-3.922127845621496 -3.922127833104773
0.8391195954234565 0.839119540041849
-0.7984145295690076 -0.7984143935137579
0.2637894294049293 0.2637893820270619
-21.61163583124664 -21.6116351243732
-15.66604516829252 -15.66605017965865
-39.29944722185792 -39.29944497179841
8.134479098733594 8.134474607357122
-42.61896125000889 -42.61896137962142
2.838967045491246 2.838967028149911
3.786085875148576 3.786086565506049
5.330252733382166 5.330252620635763
0.06845898936627888 0.06845954778856261
2.964141026135681 2.964141061344365
0.09319910497152982 0.09319909833134489
-0.1868741016589496 -0.1868741226633654
-0.2405399067163215 -0.2405399262456501
-0.1671019346320824 -0.1671019440732496
0.5388026776009308 0.5388026778227188
0.02234016520705417 0.0223401635090967
-0.001683841222086165 -0.001683837711136042
0.02481883807350028 0.02481883595853408
-0.005125943680384967 -0.005125941300276286
0.07693401627270328 0.07693401427871135
-0.05887235713059216 -0.05887235745966633
-0.05530048466886012 -0.0553004930966393
-0.1264909848078737 -0.1264909848070961
0.1172916127927726 0.1172916078339798
0.002696216549969668 0.002696215772818835

0
examples/PACKAGES/pod/Ta/Ta_data.txt → examples/PACKAGES/pod/Ta/Ta_data.pod
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examples/PACKAGES/pod/Ta/Ta_pod.txt
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@ -1,36 +0,0 @@
# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
# 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
# quadratic POD potential
quadratic_pod_potential 0
# add the below basename to the name of output files
basename_for_output_files Ta

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examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz # Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
1 64 -753.4390371776133 -754.220443 0.012209465974793332 7.735924638454606 8.398670476926332 0.11471486493907368 1 64 -753.4390371593103 -754.220443 0.012209466260777901 7.735924626195022 8.398670476926332 0.11471486380213296
2 64 -752.9893805824503 -753.865255 0.013685537774215106 8.84919984596065 9.134430544814492 0.12870920915062395 2 64 -752.9893805642338 -753.865255 0.013685538058847868 8.849199818244465 9.134430544814492 0.12870920791759743
3 64 -753.3208522299574 -754.0221 0.010956996406916275 8.322448706742687 9.01726110188127 0.11543646557576485 3 64 -753.3208522099267 -754.0221 0.01095699671989614 8.322448687133305 9.01726110188127 0.11543646438403547
4 64 -753.595547981382 -754.279613 0.01068851591590736 7.7086313962993245 8.381725091649153 0.10577524248273817 4 64 -753.5955479627876 -754.279613 0.010688516206444731 7.708631376271035 8.381725091649153 0.10577524125993125
5 64 -753.0525448456413 -753.777209 0.011322877411855004 8.90215348445747 9.478314476700007 0.11903245138940134 5 64 -753.0525448292188 -753.777209 0.011322877668455078 8.902153460082951 9.478314476700007 0.1190324505100765
6 64 -753.3492631049083 -754.048643 0.01092781086080663 7.810233106067541 8.465317937559755 0.1127419118055641 6 64 -753.3492630811357 -754.048643 0.010927811232253504 7.810233102988103 8.465317937559755 0.11274191027222276
7 64 -753.6490826248388 -754.317603 0.010445630861893207 7.444807445712202 8.127690490502268 0.10226834442816324 7 64 -753.6490826017138 -754.317603 0.010445631223221952 7.444807443057133 8.127690490502268 0.102268343387194
8 64 -753.3275351431827 -753.969161 0.010025404012770522 8.529201166882828 9.425464951766411 0.1063730290752649 8 64 -753.3275351236989 -753.969161 0.010025404317204334 8.52920115096149 9.425464951766411 0.10637302847864379
9 64 -753.3951654722957 -754.141988 0.011669101995378739 8.169918032466622 8.821346913268911 0.11395803510265784 9 64 -753.3951654580327 -754.141988 0.011669102218238692 8.169918002380294 8.821346913268911 0.11395803463195674
# Displaced_BCC.xyz # Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
10 54 -631.7256314244732 -631.019667 0.01307341526802264 15.431379767080317 16.625876002911852 0.2644440976074746 10 54 -631.7256313819291 -631.019667 0.013073414480168645 15.43137980532467 16.625876002911852 0.26444409744746916
11 54 -632.2717820988146 -631.719595 0.01022568701508438 14.520227649763086 15.58666626272206 0.2234291991740269 11 54 -632.2717820561373 -631.719595 0.010225686224765064 14.520227694197365 15.58666626272206 0.2234291992728699
12 54 -631.943398219435 -631.386255 0.010317467026574698 15.214742417396897 15.923788831679882 0.22596574555831292 12 54 -631.9433981846374 -631.386255 0.010317466382174543 15.214742463290873 15.923788831679882 0.22596574590978932
13 54 -633.0715327209437 -632.575826 0.009179754091548973 13.38722262397282 14.55977161807516 0.20468605592851266 13 54 -633.0715326836231 -632.575826 0.009179753400427738 13.387222674183473 14.55977161807516 0.20468605537916212
14 54 -630.8934957229915 -630.450212 0.0082089578331761 16.552089420550043 16.963407263806737 0.2363411299114661 14 54 -630.8934956813414 -630.450212 0.008208957061878276 16.55208945887745 16.963407263806737 0.236341130563644
15 54 -632.0720278266043 -631.669379 0.0074564597519308036 15.243544776021679 16.057573148572235 0.22775531972525184 15 54 -632.0720277869983 -631.669379 0.007456459018486485 15.243544798330722 16.057573148572235 0.22775532011275193
16 54 -632.8026455466381 -632.431277 0.006877195308113137 14.211466401409222 14.698107183802986 0.20251384031460587 16 54 -632.8026455068599 -632.431277 0.0068771945714792716 14.211466462212336 14.698107183802986 0.20251384197518724
17 54 -631.6802090231994 -630.960068 0.013335944874063022 14.712341543133261 15.9907314848333 0.22814956024004596 17 54 -631.6802089768918 -630.960068 0.013335944016514785 14.712341587136141 15.9907314848333 0.2281495610226851
18 54 -625.0384776585134 -623.378198 0.030745919602100845 23.402147700404267 24.67640432462571 0.3498682719594948 18 54 -625.0384776269666 -623.378198 0.030745919017899977 23.402147584794115 24.67640432462571 0.34986827397356124
# Displaced_FCC.xyz # Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
19 48 -555.9699048145242 -555.899463 0.0014675378025875336 6.076723550152414 6.084617062577644 0.07097225778437671 19 48 -555.9699048098887 -555.899463 0.001467537706015302 6.076723583805969 6.084617062577644 0.07097225711805899
20 48 -555.9513725508499 -555.922478 0.0006019698093737702 6.276808082892412 6.297071211051453 0.0930400803733047 20 48 -555.9513725446311 -555.922478 0.0006019696798157762 6.276808120294198 6.297071211051453 0.09304007979741534
21 48 -555.8352575535617 -555.800269 0.0007289281992039302 6.149373500668208 6.021098635803518 0.08156835350662973 21 48 -555.8352575455366 -555.800269 0.0007289280320132244 6.149373541645593 6.021098635803518 0.0815683529474837
22 48 -556.2646335389771 -556.196151 0.0014267195620239665 5.061971914435176 5.127955094071613 0.08671676484973345 22 48 -556.2646335331457 -556.196151 0.0014267194405353696 5.061971952474923 5.127955094071613 0.08671676421111618
23 48 -555.6280533737918 -555.488929 0.002898424453995574 6.8426911117163 7.050223458554702 0.08140862175841415 23 48 -555.6280533642878 -555.488929 0.002898424255995735 6.842691157236682 7.050223458554702 0.08140862082597616
24 48 -556.1096232765291 -556.027926 0.001702026594356217 5.657586130098122 5.611881174158804 0.07972132820010559 24 48 -556.1096232708514 -556.027926 0.0017020264760721677 5.65758616629483 5.611881174158804 0.07972132804599769
25 48 -556.0586145415257 -555.968399 0.001879490448452259 5.876517194922331 5.9792171885302 0.07481336721755316 25 48 -556.0586145351949 -555.968399 0.0018794903165613164 5.876517232233596 5.9792171885302 0.07481336680937468
26 48 -556.008778643127 -556.047132 0.0007990282681878588 5.749737349654694 5.544452585448 0.08230729229889214 26 48 -556.0087786373344 -556.047132 0.000799028388866437 5.749737384325303 5.544452585448 0.08230729237337205
27 48 -555.825761941323 -555.747848 0.001623207110895919 6.360724124645385 6.478925680043952 0.09531890333375109 27 48 -555.8257619329926 -555.747848 0.0016232069373458557 6.360724167002187 6.478925680043952 0.09531890224401193
# Elastic_BCC.xyz # Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
28 2 -23.6835504258758 -23.689367 0.002908287062100001 0.0006476690564031457 0.0006222748588847215 7.4732022150046205e-06 28 2 -23.683550425830617 -23.689367 0.0029082870846917075 0.0006476690615188014 0.0006222748588847215 7.47320338432512e-06
29 2 -23.68283125097798 -23.689888 0.0035283745110099574 0.0006432761399006971 0.0006166052221640683 7.127119630188925e-06 29 2 -23.68283125096027 -23.689888 0.003528374519865096 0.0006432761450034605 0.0006166052221640683 7.127120813010055e-06
30 2 -23.682952614098255 -23.689996 0.00352169295087279 0.0009101925646318817 0.0008810425642385276 1.1371568983624337e-05 30 2 -23.682952614079532 -23.689996 0.0035216929602341907 0.0009101925718637021 0.0008810425642385276 1.1371571366704832e-05
31 2 -23.681098785533848 -23.690957 0.00492910723307638 1.042565929122899e-06 0 4.159514864931757e-07 31 2 -23.68109878557686 -23.690957 0.004929107211570027 1.0425659388693422e-06 0 4.159514904038929e-07
32 2 -23.67921705712759 -23.690521 0.005651971436204661 0.0006251577863158795 0.0005982273815197694 7.343255914401196e-06 32 2 -23.67921705720063 -23.690521 0.005651971399684541 0.0006251577913601881 0.0005982273815197694 7.343257077948174e-06
33 2 -23.677874583414916 -23.69038 0.0062527082925427635 0.0006209549779116942 0.0005925723584508478 7.867519441060424e-06 33 2 -23.677874583511155 -23.69038 0.006252708244423033 0.0006209549829490179 0.0005925723584508478 7.867520604079468e-06
34 2 -23.68417045891475 -23.689202 0.0025157705426259724 0.0006510533115860199 0.000627936302502093 6.902838440798981e-06 34 2 -23.684170458856027 -23.689202 0.0025157705719873746 0.0006510533166910094 0.000627936302502093 6.902839625383819e-06
35 2 -23.681714227231364 -23.690482 0.004383886384317748 0.0009007678961430078 0.0008640138887772579 1.2830083880825108e-05 35 2 -23.681714227244903 -23.690482 0.004383886377548052 0.000900767903284846 0.0008640138887772579 1.2830086244427333e-05
36 2 -23.683028429505313 -23.689902 0.0034367852473433658 0.0006422803100431703 0.0006152154094299004 8.366792211255073e-06 36 2 -23.68302842948339 -23.689902 0.003436785258305264 0.0006422803151716111 0.0006152154094299004 8.366793385380613e-06
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106 2 -23.678780424113974 -23.690562 0.0058907879430130095 0.0008835102752601692 0.0008560011682235019 9.575572646387099e-06 106 2 -23.678780424204245 -23.690562 0.0058907878978775585 0.0008835102823697731 0.0008560011682235019 9.575575009822501e-06
107 2 -23.678762498733942 -23.690622 0.005929750633029585 0.0008821088531436586 0.000839001787840765 1.4841538427270382e-05 107 2 -23.678762498820802 -23.690622 0.005929750589599436 0.0008821088600551953 0.000839001787840765 1.484154072325706e-05
108 2 -23.684361396269477 -23.688764 0.0022013018652611294 0.0009237282436999019 0.0008910185183260783 1.2094601889915644e-05 108 2 -23.684361396195886 -23.688764 0.002201301902056585 0.0009237282510390445 0.0008910185183260783 1.2094604314704313e-05
109 2 -23.683424088506687 -23.690011 0.003293455746655738 0.0006455203479574927 0.000619428769109088 6.98902356933664e-06 109 2 -23.683424088477466 -23.690011 0.003293455761266273 0.0006455203530625225 0.000619428769109088 6.989024763011862e-06
110 2 -23.684779721260945 -23.687696 0.0014581393695269895 0.001141797413609967 0.0010875899962761704 2.2136530662933934e-05 110 2 -23.684779721157128 -23.687696 0.001458139421435689 0.0011417974223522954 0.0010875899962761704 2.2136534231984154e-05
111 2 -23.679797456198752 -23.691019 0.005610771900624201 0.0008874593598132349 0.0008540035128733372 1.1308578122184884e-05 111 2 -23.67979745627183 -23.691019 0.0056107718640845405 0.0008874593669029308 0.0008540035128733372 1.1308580477191555e-05
112 2 -23.68441734136747 -23.689025 0.002303829316264938 6.714174496710555e-07 0 2.6447613037626494e-07 112 2 -23.684417341300833 -23.689025 0.0023038293495840634 6.714174554235355e-07 0 2.644761324220822e-07
113 2 -23.68210545626002 -23.689952 0.003923271869989975 7.375812151660919e-07 0 2.8771010501551657e-07 113 2 -23.682105456254597 -23.689952 0.003923271872702472 7.375812218853699e-07 0 2.8771010732978226e-07
114 2 -23.679373421168442 -23.69061 0.005618289415778577 0.00088583476216555 0.0008580011655003739 9.722681405473256e-06 114 2 -23.679373421246016 -23.69061 0.005618289376991825 0.0008858347692657053 0.0008580011655003739 9.722683764142723e-06
115 2 -23.681010184498096 -23.690595 0.004792407750951355 0.0008941992369133482 0.0008680069124148724 9.37087050758602e-06 115 2 -23.68101018454217 -23.690595 0.004792407728913872 0.0008941992441716558 0.0008680069124148724 9.370872917176922e-06
116 2 -23.677454858849064 -23.690231 0.006388070575468419 0.0006184384194258513 0.0005925892337867774 8.312416357736734e-06 116 2 -23.67745485895676 -23.690231 0.006388070521619937 0.0006184384244315436 0.0005925892337867774 8.312417497845068e-06
117 2 -23.678114521082634 -23.690469 0.0061772394586832036 0.0008788046617569518 0.0008500294112558695 1.1352891414175318e-05 117 2 -23.678114521184114 -23.690469 0.006177239407943347 0.0008788046689057303 0.0008500294112558695 1.135289376741481e-05
118 2 -23.68280972296604 -23.690482 0.0038361385169789486 0.0009064558963502987 0.0008740102974221756 1.1795187629065806e-05 118 2 -23.682809722962148 -23.690482 0.0038361385189258357 0.0009064559035649784 0.0008740102974221756 1.1795190018270526e-05
119 2 -23.674450464368007 -23.689613 0.007581267815996995 0.0008635816732953314 0.0008320192305469868 1.187360998830263e-05 119 2 -23.674450464529215 -23.689613 0.007581267735393027 0.0008635816801045477 0.0008320192305469868 1.1873612228373534e-05
120 2 -23.685032339998312 -23.687426 0.001196830000843363 0.0011440058759288657 0.0010957773496472721 1.97049639610423e-05 120 2 -23.685032339889062 -23.687426 0.0011968300554681122 0.0011440058847551826 0.0010957773496472721 1.9704967564355693e-05
121 2 -23.683041229869204 -23.689562 0.0032603850653973865 0.0006464166240641252 0.0006265237425668717 6.30172482621856e-06 121 2 -23.683041229835702 -23.689562 0.0032603850821484315 0.0006464166290786364 0.0006265237425668717 6.3017259818523085e-06
122 2 -23.681364260825525 -23.6904 0.004517869587237655 4.267895516215619e-07 0 1.7302665685664e-07 122 2 -23.68136426085711 -23.6904 0.004517869571445843 4.2678955701720965e-07 0 1.730266588865556e-07
123 2 -23.67844920539839 -23.690561 0.006055897300804247 0.0006225017974619029 0.0005982273815197696 6.5823950933936185e-06 123 2 -23.678449205498275 -23.690561 0.006055897250861975 0.0006225018024301119 0.0005982273815197696 6.582396239888844e-06
124 2 -23.672940099740305 -23.689107 0.008083450129847236 0.0008575379621384563 0.0008180073349304395 1.391602509028553e-05 124 2 -23.6729400999284 -23.689107 0.0080834500357998 0.0008575379688677298 0.0008180073349304395 1.3916027317182547e-05
125 2 -23.68125436289303 -23.690145 0.004445318553486288 0.0008995456385446362 0.0008740766556772925 1.0851088792360505e-05 125 2 -23.681254362916775 -23.690145 0.004445318541613119 0.0008995456458075584 0.0008740766556772925 1.0851091176232613e-05
126 2 -23.677795566894176 -23.690482 0.006343216552911812 0.0006205800318580501 0.0005939983164959308 8.129409975691379e-06 126 2 -23.677795567002565 -23.690482 0.0063432164987169415 0.0006205800368473517 0.0005939983164959308 8.129411118922432e-06
127 2 -23.68320022577887 -23.689864 0.0033318871105656456 0.0009128887422145533 0.0008860124152629013 9.977732775085745e-06 127 2 -23.68320022575309 -23.689864 0.003331887123454891 0.0009128887494939737 0.0008860124152629013 9.97773518384875e-06
# Elastic_FCC.xyz # Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
128 4 -46.449419378703766 -46.437936 0.002870844675941342 0.000705950504695563 0.0012659494460680492 0.00015753512166872684 128 4 -46.449419378925974 -46.437936 0.0028708447314933494 0.0007059505133084812 0.0012659494460680492 0.00015753512076100012
129 4 -46.45314527726211 -46.438504 0.0036603193155269054 0.0007168985571040177 0.0014925494966666934 0.00020422649261033217 129 4 -46.45314527749997 -46.438504 0.003660319374992227 0.0007168985664583043 0.0014925494966666934 0.0002042264904337346
130 4 -46.44682076243142 -46.436378 0.0026106906078560144 0.00048609813020589627 0.0008105923759819111 0.00011091933012498497 130 4 -46.44682076263085 -46.436378 0.0026106906577130218 0.0004860981356424103 0.0008105923759819111 0.00011091932920237398
131 4 -46.453553786361475 -46.441551 0.0030006965903695004 0.0008594099339639397 0.0012836751925623551 0.00012412472935117254 131 4 -46.453553786617384 -46.441551 0.0030006966543467684 0.0008594099443741303 0.0012836751925623551 0.0001241247272083213
132 4 -46.42401968271979 -46.416957 0.0017656706799478172 0.0007451662102957626 0.0011861458594962088 0.00012127805772441605 132 4 -46.42401968275066 -46.416957 0.0017656706876660877 0.0007451662195663626 0.0011861458594962088 0.0001212780555915735
133 4 -46.45075505309354 -46.440495 0.002565013273384764 0.0007246800315514554 0.001212440514004708 0.000112940884683446 133 4 -46.4507550533151 -46.440495 0.002565013328775123 0.0007246800410124954 0.001212440514004708 0.00011294088247624879
134 4 -46.4501022311289 -46.437972 0.0030325577822249983 0.0011124126101317094 0.0023582264522305743 0.00031785392004326927 134 4 -46.45010223135623 -46.437972 0.003032557839057759 0.0011124126235625461 0.0023582264522305743 0.000317853916849694
135 4 -46.46241820880773 -46.44586 0.004139552201932517 0.0010738118173950623 0.0020339498518891753 0.00027141509525105016 135 4 -46.462418209170394 -46.44586 0.00413955229259777 0.001073811830047711 0.0020339498518891753 0.00027141509227204493
136 4 -46.44739559022499 -46.435744 0.0029128975562482395 0.0008366669187907308 0.0016908494906407252 0.0002714270248048946 136 4 -46.447395590423646 -46.435744 0.002912897605911624 0.0008366669279834854 0.0016908494906407252 0.0002714270230632456
137 4 -46.4523451950874 -46.438209 0.0035340487718507063 0.0007011638052927166 0.0011600499989224602 0.00011030104550891649 137 4 -46.45234519532897 -46.438209 0.00353404883224151 0.0007011638136841355 0.0011600499989224602 0.00011030104355897765
138 4 -46.436395198985615 -46.42629 0.002526299746403282 0.0004829889532260058 0.0005297018029042378 1.4969276673955271e-05 138 4 -46.436395199098314 -46.42629 0.002526299774578078 0.0004829889584774405 0.0005297018029042378 1.496927579098518e-05
139 4 -46.454636522212816 -46.443301 0.0028338805532044375 0.000855049650576536 0.0018184215682838787 0.000240503888951336 139 4 -46.45463652248072 -46.443301 0.002833880620180196 0.0008550496610352638 0.0018184215682838787 0.00024050388677523968
140 4 -46.45132385746417 -46.439002 0.003080464366041369 0.0009776437585130892 0.00141697353539154 0.00011509877956605194 140 4 -46.45132385769328 -46.439002 0.003080464423319995 0.0009776437695757573 0.00141697353539154 0.00011509877671237768
141 4 -46.44219404554177 -46.432438 0.0024390113854426687 0.000891656214439314 0.0010104691979471716 5.9043520145981954e-05 141 4 -46.442194045693164 -46.432438 0.002439011423291504 0.000891656225433034 0.0010104691979471716 5.90435189545287e-05
142 4 -46.418380319460915 -46.412654 0.0014315798652280165 0.0010993862542432703 0.0018019597664764885 0.0001913311907029955 142 4 -46.41838031945749 -46.412654 0.0014315798643718125 0.0010993862682456331 0.0018019597664764885 0.00019133118758856847
143 4 -46.45592339916342 -46.443231 0.003173099790855005 0.0006931717392810517 0.0016915909671075926 0.0002107572133399086 143 4 -46.45592339944855 -46.443231 0.0031730998621384288 0.0006931717474770593 0.0016915909671075926 0.00021075721309326187
144 4 -46.441359969866 -46.431513 0.002461742466499217 0.0011445971318715439 0.001680544852123858 0.00013452706887024965 144 4 -46.44135997000533 -46.431513 0.0024617425013317984 0.0011445971458669355 0.001680544852123858 0.00013452706542435924
145 4 -46.444537305985634 -46.435608 0.0022323264964079215 0.0007081471778500367 0.0009593039143045338 5.897538398187311e-05 145 4 -46.44453730615734 -46.435608 0.002232326539335361 0.000708147186224498 0.0009593039143045338 5.897538201874264e-05
146 4 -46.45126272011768 -46.437689 0.0033934300294209407 0.0007229338514665403 0.00121770850370686 0.00014247445381611226 146 4 -46.45126272033894 -46.437689 0.0033934300847349164 0.0007229338608853114 0.00121770850370686 0.00014247445157450792
147 4 -46.437496373458806 -46.428447 0.002262343364701991 0.000867864751463189 0.002060081551783812 0.0003087196354824442 147 4 -46.43749637358089 -46.428447 0.002262343395223354 0.0008678647614978568 0.002060081551783812 0.0003087196343207598
148 4 -46.442902438670636 -46.432255 0.0026618596676595274 0.0005285309397955911 0.0006274201144368897 5.646789678026117e-05 148 4 -46.44290243882636 -46.432255 0.002661859706590164 0.0005285309467282427 0.0006274201144368897 5.646789565583087e-05
149 4 -46.45479908174587 -46.442315 0.0031210204364668925 0.0008613398116452813 0.002424436841825334 0.0004118852738909805 149 4 -46.454799082017445 -46.442315 0.0031210205043610273 0.0008613398224386602 0.002424436841825334 0.00041188527077978365
150 4 -46.4491473382548 -46.436613 0.0031335845636988324 0.00048299355466296397 0.0005321240456885968 3.906904265512921e-05 150 4 -46.44914733846004 -46.436613 0.0031335846150088997 0.00048299356015900124 0.0005321240456885968 3.906904175103565e-05
151 4 -46.44089704982219 -46.430825 0.0025180124555479466 0.0007516389807597636 0.0013999871427981042 0.0001679984937245813 151 4 -46.4408970499697 -46.430825 0.0025180124924251146 0.0007516389906179608 0.0013999871427981042 0.00016799849141127228
152 4 -46.44330901223665 -46.43312 0.0025472530591610365 0.00048497405069819347 0.0007272771136231361 6.331929290980745e-05 152 4 -46.44330901240327 -46.43312 0.0025472531008166044 0.00048497405589501203 0.0007272771136231361 6.331929207844285e-05
153 4 -46.445140506317884 -46.434347 0.002698376579470363 0.0007119851107158859 0.0012844516339668068 0.0001587305590245058 153 4 -46.44514050649028 -46.434347 0.002698376622570109 0.0007119851193983336 0.0012844516339668068 0.00015873055697253823
154 4 -46.43963781187883 -46.430573 0.002266202969707365 0.0007257898993193184 0.0013157461761297276 0.00014305890610344686 154 4 -46.43963781201949 -46.430573 0.002266203004872125 0.0007257899081901467 0.0013157461761297276 0.00014305890400187043
155 4 -46.46201463789386 -46.445665 0.004087409473465087 0.0008319923093033667 0.0018078915896701322 0.0002729994886231354 155 4 -46.462014638252825 -46.445665 0.004087409563206634 0.0008319923200562991 0.0018078915896701322 0.00027299948551980574
156 4 -46.44734366291485 -46.435898 0.0028614157287112363 0.0007089367200740124 0.0018693009388538807 0.00026559356953761466 156 4 -46.44734366312075 -46.435898 0.0028614157801865048 0.000708936728635984 0.0018693009388538807 0.00026559356839467573
157 4 -46.452762489664075 -46.442107 0.00266387241601862 0.0005069910721633842 0.0006020930160697763 3.20520397482008e-05 157 4 -46.45276248990195 -46.442107 0.0026638724754874943 0.0005069910787645445 0.0006020930160697763 3.205203858753642e-05
158 4 -46.4468325732992 -46.434432 0.0031001433247990207 0.0008347024725946724 0.001092982159049268 9.517247927870162e-05 158 4 -46.44683257349493 -46.434432 0.0031001433737323225 0.0008347024817846937 0.001092982159049268 9.51724775081036e-05
159 4 -46.45030335013113 -46.436308 0.003498837532783128 0.0009913871222190771 0.0018391508910364043 0.0002491233031157937 159 4 -46.45030335035179 -46.436308 0.0034988375879478895 0.0009913871341076163 0.0018391508910364043 0.0002491233000190412
160 4 -46.432417043900685 -46.423938 0.002119760975171303 0.000772806787884136 0.001463463016273387 0.00019917724634433616 160 4 -46.43241704398439 -46.423938 0.0021197609960967867 0.0007728067980440562 0.001463463016273387 0.00019917724522008112
161 4 -46.43696424687772 -46.428115 0.002212311719430815 0.0005387066238281521 0.0008584497655658133 9.335923445015182e-05 161 4 -46.43696424699449 -46.428115 0.0022123117486234634 0.0005387066309262639 0.0008584497655658133 9.335923325712188e-05
162 4 -46.43547574961356 -46.4269 0.002143937403388918 0.0010053604428256185 0.001845719913746395 0.00024523739501887144 162 4 -46.435475749720176 -46.4269 0.0021439374300431524 0.0010053604546815832 0.001845719913746395 0.00024523739291978
163 4 -46.431850118049105 -46.421142 0.0026770295122755527 0.0009126886536666611 0.0013091501059847952 9.422145071826975e-05 163 4 -46.431850118119804 -46.421142 0.0026770295299503033 0.0009126886651543452 0.0013091501059847952 9.422144846285898e-05
164 4 -46.441027930961106 -46.432233 0.002198732740277265 0.000693067649971399 0.0007253109677924358 2.4465462714840446e-05 164 4 -46.44102793110077 -46.432233 0.002198732775193335 0.0006930676576633373 0.0007253109677924358 2.4465462802634378e-05
165 4 -46.440926698023254 -46.429408 0.002879674505813057 0.000716045377322515 0.0010683276650915673 9.398920763591275e-05 165 4 -46.44092669816571 -46.429408 0.002879674541427235 0.0007160453859576702 0.0010683276650915673 9.39892056355752e-05
166 4 -46.4596953136874 -46.445145 0.003637578421850307 0.000829526528946386 0.0017760382878755743 0.0002424181751468525 166 4 -46.459695314019704 -46.445145 0.0036375785049269638 0.0008295265383589808 0.0017760382878755743 0.00024241817329138322
167 4 -46.445788311850016 -46.435868 0.002480077962504268 0.0010031418757190955 0.0023760747042128115 0.00039032325538086043 167 4 -46.44578831203984 -46.435868 0.002480078009959641 0.0010031418877400914 0.0023760747042128115 0.0003903232531038848
168 4 -46.45154490009953 -46.439663 0.002970475024881125 0.00047549471464965344 0.0011194034125372317 0.00011583612336009024 168 4 -46.451544900325615 -46.439663 0.0029704750814030234 0.00047549471982181356 0.0011194034125372317 0.00011583612245976323
169 4 -46.43606532701218 -46.428287 0.0019445817530456821 0.0010326775350707046 0.001277000391542618 7.062829860555908e-05 169 4 -46.436065327123345 -46.428287 0.001944581780836785 0.0010326775477190306 0.001277000391542618 7.062829530600711e-05
170 4 -46.43233195759806 -46.424584 0.001936989399514033 0.0005466185588197962 0.0008032957114288611 5.904556381498672e-05 170 4 -46.43233195768471 -46.424584 0.0019369894211767047 0.0005466185660161537 0.0008032957114288611 5.904556260487629e-05
171 4 -46.41876087497477 -46.413045 0.0014289687436939147 0.000898111333554242 0.001248322073825501 7.402047965547677e-05 171 4 -46.41876087497311 -46.413045 0.0014289687432782472 0.0008981113442840543 0.001248322073825501 7.402047756706517e-05
172 4 -46.4459263031756 -46.436994 0.0022330757938995305 0.0008463264356037182 0.0013319391878010044 0.00016929450698689207 172 4 -46.44592630335558 -46.436994 0.0022330758388946492 0.0008463264447933143 0.0013319391878010044 0.00016929450519805747
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174 4 -46.453126827289395 -46.439718 0.0033522068223490464 6.681200597244037e-07 0 1.7738213842319502e-07 174 4 -46.45312682754692 -46.439718 0.0033522068867295474 6.681200718740723e-07 0 1.7738214107959876e-07
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223 4 -46.449973633999136 -46.43773 0.0030609084997834657 0.0006817503134942111 0.0009261803280139349 7.406594311803112e-05 223 4 -46.44997363422784 -46.43773 0.0030609085569590633 0.00068175032098207 0.0009261803280139349 7.406594225394816e-05
224 4 -46.42531398593555 -46.416525 0.0021972464838881933 0.0005574123916332567 0.0007573664898845208 5.9990843004449606e-05 224 4 -46.42531398597046 -46.416525 0.0021972464926154345 0.0005574123989936005 0.0007573664898845208 5.9990841807744687e-05
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# GSF_110.xyz # GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
228 24 -278.7394482655523 -279.068761 0.013721363935320122 2.28460969343077 1.7563531607236627 0.04751025214599781 228 24 -278.7394482593071 -279.068761 0.013721364195537452 2.284609718689456 1.7563531607236627 0.047510252637817364
229 24 -279.901479218501 -279.784296 0.004882634104208232 0.9481136433761992 0.9057668890923312 0.024091449772313707 229 24 -279.90147921486624 -279.784296 0.004882633952760784 0.9481136461245205 0.9057668890923312 0.02409144910826274
230 24 -279.9930345856975 -279.901657 0.0038073994040625316 0.27939758977984563 0.0015659463592345684 0.011278222410379452 230 24 -279.99303458261545 -279.901657 0.0038073992756437747 0.27939758597398745 0.0015659463592345684 0.011278221883706752
231 24 -279.63254522651414 -279.584238 0.002012801104754658 1.5733816475230709 1.0355722476061242 0.05514579607142523 231 24 -279.6325452234666 -279.584238 0.0020128009777735656 1.573381647804039 1.0355722476061242 0.055145795659648895
232 24 -279.90148166542696 -279.784283 0.004883277726122515 0.9481032736519253 0.905639618850677 0.024120425688061227 232 24 -279.9014816617923 -279.784283 0.004883277574677436 0.9481032764004523 0.905639618850677 0.024120425024002974
233 24 -279.1808012502911 -279.302158 0.00505653123787179 2.389118825580957 1.77196513720784 0.06278114764820786 233 24 -279.1808012470109 -279.302158 0.0050565313745470535 2.389118841766866 1.77196513720784 0.06278114794723276
234 24 -279.5890685934489 -279.55564 0.0013928580603727407 1.9510647839930457 1.4056265063522388 0.05372915561432038 234 24 -279.5890685901647 -279.55564 0.0013928579235293153 1.9510647884483752 1.4056265063522388 0.05372915531233277
235 24 -279.01008912315785 -279.246939 0.009868744868422633 1.5761033503710955 0.48139641510505654 0.08186316515288398 235 24 -279.0100891208006 -279.246939 0.009868744966640955 1.5761033617770357 0.48139641510505654 0.08186316549272438
236 24 -279.18080522356894 -279.302157 0.005056324017961818 2.3891166528071888 1.7719533466996242 0.062781609356291 236 24 -279.1808052202891 -279.302157 0.005056324154622871 2.389116668992982 1.7719533466996242 0.06278160965530682
237 24 -279.0102375518639 -279.246935 0.009862393672338024 1.575285666789738 0.4809484797522494 0.08192552354174891 237 24 -279.01023754951814 -279.246935 0.009862393770077915 1.5752856781872646 0.4809484797522494 0.08192552387914259
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239 24 -279.6328051503678 -279.584237 0.0020236729319928295 1.5722786878300512 1.035836120943849 0.055112236945073785 239 24 -279.6328051473149 -279.584237 0.0020236728047891006 1.5722786881087718 1.035836120943849 0.055112236532260134
240 24 -278.86075008027814 -279.124427 0.010986538321745343 2.385274712477521 1.8095458871694858 0.06238817072222416 240 24 -278.86075007500716 -279.124427 0.010986538541369365 2.3852747367934777 1.8095458871694858 0.06238817138994236
241 24 -279.2919059177327 -279.379366 0.003644170094470193 1.7789672495623376 0.898269270570913 0.07654340664521103 241 24 -279.29190591584756 -279.379366 0.003644170173018324 1.7789672529824105 0.898269270570913 0.07654340655185218
242 24 -279.2918490653007 -279.37937 0.003646705612470195 1.7789303264177982 0.8980813549985325 0.0765504428711369 242 24 -279.29184906341715 -279.37937 0.003646705690952009 1.7789303298387567 0.8980813549985325 0.0765504427779795
243 24 -278.8607478306313 -279.124427 0.01098663205703095 2.385274263310646 1.8095233743624317 0.0623840341632517 243 24 -278.86074782536025 -279.124427 0.01098663227665734 2.385274287626535 1.8095233743624317 0.06238403483096474
244 24 -279.9930345857347 -279.901657 0.003807399405611515 0.27939758793275427 0.001570374477632644 0.011277603658095122 244 24 -279.9930345826525 -279.901657 0.0038073992771880207 0.2793975841268986 0.001570374477632644 0.011277603131408803
245 24 -279.9061139337193 -279.79264 0.004728080571638316 0.836354716753427 0.8392614851641887 0.024245212527902658 245 24 -279.90611393006293 -279.79264 0.004728080419288479 0.8363547197286747 0.8392614851641887 0.024245211837565554
246 24 -279.9930001675627 -279.896025 0.004040631981778138 0.2807267817318663 0.010602432928342438 0.011261323931269879 246 24 -279.9930001644823 -279.896025 0.004040631853428067 0.28072677792536416 0.010602432928342438 0.011261323406017208
247 24 -278.89696993726864 -279.206496 0.012896919280474132 1.3891331754839864 0.005326518562813801 0.06646589323056401 247 24 -278.8969699342131 -279.206496 0.012896919407789179 1.389133187992704 0.005326518562813801 0.06646589341735912
248 24 -279.58907303076825 -279.55564 0.001393042948677703 1.9510568979099652 1.4056318995939159 0.053728279026709784 248 24 -279.5890730274841 -279.55564 0.0013930428118390144 1.9510569023653448 1.4056318995939159 0.05372827872472192
249 24 -279.9061247382989 -279.79264 0.004728530762453905 0.8363685611309098 0.8392625707893806 0.024247524167236068 249 24 -279.9061247346421 -279.79264 0.004728530610087489 0.8363685641055141 0.8392625707893806 0.024247523476808107
# GSF_112.xyz # GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
250 30 -345.1450219531061 -345.175835 0.0010271015631303725 2.7173194815531385 1.0573953217004513 0.13920385947177602 250 30 -345.1450219568432 -345.175835 0.001027101438559915 2.717319499679994 1.0573953217004513 0.13920386014549993
251 30 -346.82221855095827 -346.361714 0.015350151698608745 1.6322373406746344 1.2202849393785045 0.10106307930280616 251 30 -346.8222185533073 -346.361714 0.015350151776910554 1.6322373505016705 1.2202849393785045 0.10106308008738103
252 30 -346.3071027511051 -345.795524 0.017052625036836844 2.4362466203491717 2.112860875265572 0.1171593386975761 252 30 -346.3071027514305 -345.795524 0.017052625047682568 2.4362466345704155 2.112860875265572 0.11715934040491727
253 30 -344.8860137251316 -345.164602 0.009286275828947055 3.314778754056722 1.765832198707454 0.1575967740115206 253 30 -344.8860137300628 -345.164602 0.00928627566457294 3.3147787648182785 1.765832198707454 0.15759677459384291
254 30 -346.96761300949913 -346.593523 0.012469666983304251 1.3282251157674765 0.011488671289579136 0.0867336498185037 254 30 -346.9676130134673 -346.593523 0.012469667115576991 1.3282251202825368 0.011488671289579136 0.08673365031638364
255 30 -346.79472149565305 -346.396186 0.013284516521768335 1.7437079207608372 0.9954683928312341 0.09785709703019387 255 30 -346.7947214991107 -346.396186 0.01328451663702405 1.74370792575843 0.9954683928312341 0.09785709759141853
256 30 -345.0963509088773 -345.319406 0.007435169704090565 3.7551265007676657 1.7720408520962492 0.18048991477724038 256 30 -345.0963509162938 -345.319406 0.0074351694568747465 3.755126513647356 1.7720408520962492 0.18048991567294914
257 30 -345.64880337532526 -345.594794 0.001800312510842635 3.4299601658904066 1.516014156909493 0.16692725113737225 257 30 -345.64880338408415 -345.594794 0.0018003128028055925 3.4299601712015977 1.516014156909493 0.1669272517426642
258 30 -346.28571888962375 -345.98566 0.010001962987458531 2.7076655854534413 1.4062522652198646 0.13556734754690192 258 30 -346.285718895414 -345.98566 0.01000196318046657 2.7076655862160015 1.4062522652198646 0.13556734799032985
259 30 -345.7073698361222 -345.383994 0.01077919453740795 2.4642377601282117 0.9635743079908264 0.13377912514910825 259 30 -345.7073698391984 -345.383994 0.010779194639947793 2.464237777446536 0.9635743079908264 0.1337791262699934
260 30 -346.9672413410734 -346.582564 0.012822578035780907 1.3289966040893102 0.012674058702720292 0.08673654710107534 260 30 -346.96724134503745 -346.582564 0.012822578167915329 1.3289966086276446 0.012674058702720292 0.08673654759761897
261 30 -345.3320821566872 -345.452139 0.004001894777093185 4.516038342910987 2.7877194059915715 0.15196211977514654 261 30 -345.33208216292525 -345.452139 0.004001894569158063 4.516038370173579 2.7877194059915715 0.1519621212043802
262 30 -346.967619835758 -346.593523 0.01246989452526653 1.3282094274196623 0.011488340001932391 0.08673288167501267 262 30 -346.96761983972635 -346.593523 0.012469894657544955 1.32820943193482 0.011488340001932391 0.08673288217290438
263 30 -345.5947013234218 -345.281949 0.01042507744739396 2.92411500943512 1.8731426858085318 0.13002077617960134 263 30 -345.59470132175073 -345.281949 0.0104250773916912 2.924115037210077 1.8731426858085318 0.13002077736837617
264 30 -346.1583458917757 -345.928661 0.007656163059190628 3.4276959707467967 2.1008744724980595 0.13299941673123533 264 30 -346.15834589617145 -345.928661 0.007656163205715908 3.42769598407406 2.1008744724980595 0.1329994175087987
265 30 -344.68524677482884 -345.111657 0.014213674172371309 4.880436585974544 3.3580683192526024 0.15177996964984894 265 30 -344.68524677774525 -345.111657 0.014213674075157693 4.880436619287929 3.3580683192526024 0.15177997132390195
266 30 -346.8149416092208 -346.367123 0.01492728697402678 1.700993869680609 1.3357971308825305 0.10138601832221064 266 30 -346.81494161138227 -346.367123 0.014927287046075814 1.7009938797612718 1.3357971308825305 0.10138601907418576
267 30 -346.9671913031377 -346.582565 0.012820876771257872 1.328984677118204 0.012547437347920888 0.08673752876850419 267 30 -346.96719130710386 -346.582565 0.0128208769034624 1.328984681641772 0.012547437347920888 0.08673752926513331
268 30 -344.52988159074846 -344.91356 0.012789280308385286 4.310110664276153 3.4418344030629946 0.12938520055482258 268 30 -344.52988158896176 -344.91356 0.012789280367942031 4.310110693492451 3.4418344030629946 0.1293852017849172
269 30 -346.3482193275894 -345.836703 0.017050544252979687 2.17809600725934 1.6087691475914125 0.11778997921249337 269 30 -346.34821932925405 -345.836703 0.01705054430846834 2.1780960207619784 1.6087691475914125 0.11778998120095772
270 30 -344.9148119330545 -344.984307 0.002316502231515945 3.5198661351465406 2.542628781803588 0.12205494129850322 270 30 -344.914811928972 -344.984307 0.0023165023676009846 3.5198661673809766 2.542628781803588 0.12205494241605823
271 30 -346.78546253014724 -346.393931 0.013051051004907777 1.9419773188976315 1.211680725041048 0.09899560054836498 271 30 -346.785462532995 -346.393931 0.013051051099832496 1.9419773280059835 1.211680725041048 0.09899560127787288
# Liquid.xyz # Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
272 100 -1104.7443800566648 -1105.601723 0.008573429433351976 31.159377226495753 31.398538862958276 0.5823254404455682 272 100 -1104.744380072961 -1105.601723 0.008573429270390988 31.159377129652782 31.398538862958276 0.5823254419880842
273 100 -1098.9963437988415 -1099.673012 0.006766682011584635 34.32632756117814 32.03167217885341 0.635215094398183 273 100 -1098.9963438631944 -1099.673012 0.006766681368055742 34.32632743250659 32.03167217885341 0.6352150927472685
274 100 -1123.749900852321 -1121.31506 0.02434840852321031 23.698932659250772 20.81076453205443 0.48399813896176114 274 100 -1123.749900859699 -1121.31506 0.024348408596990792 23.69893273343814 20.81076453205443 0.48399813863344215
# Surface.xyz # Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
275 24 -279.9930004515265 -279.911828 0.003382185480269584 0.28072705043497614 0.00275309353273731 0.011629153339646866 275 24 -279.9930004484461 -279.911828 0.0033821853519195124 0.28072704662845493 0.00275309353273731 0.011629152810680707
276 48 -551.0944516297462 -555.359452 0.08885417438028753 6.531048630662014 0.003020630397781231 0.1946214793563684 276 48 -551.0944516605144 -555.359452 0.08885417373928324 6.531048631761295 0.003020630397781231 0.194621479479966
277 40 -458.2093417448757 -459.216162 0.025170506378107405 5.604001982315126 5.046136400330455 0.10969248572130982 277 40 -458.20934176413056 -459.216162 0.025170505896736018 5.604001956168945 5.046136400330455 0.1096924854713811
278 40 -459.8569274530622 -461.144076 0.03217871367344429 2.687848595765766 0.005582740008275506 0.08164260429817354 278 40 -459.8569274546469 -461.144076 0.03217871363382727 2.68784857632361 0.005582740008275506 0.08164260412769238
279 24 -279.89627101498206 -279.635146 0.010880208957585088 1.2363350241815605 1.2887998367287297 0.008642248474541448 279 24 -279.89627101124137 -279.635146 0.010880208801722802 1.236335024956667 1.2887998367287297 0.00864224831463059
280 30 -346.96761341109266 -346.592525 0.01250294703642112 1.328224327858644 0.008446203407448815 0.086677519324025 280 30 -346.967613415061 -346.592525 0.012502947168699544 1.3282243323737228 0.008446203407448815 0.08667751982190501
281 30 -345.88769685164976 -345.744506 0.004773028388325429 3.991628197015428 3.1249613669778387 0.08608541934643417 281 30 -345.88769685767164 -345.744506 0.004773028589054699 3.991628187104166 3.1249613669778387 0.08608541891142968
# Volume_A15.xyz # Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
282 8 -66.46730818310026 -66.990732 0.06542797711246706 5.162397238421935e-15 0 8.472317176525893e-16 282 8 -66.4673081888459 -66.990732 0.06542797639426112 4.8208282971221125e-15 0 7.92804768593817e-16
283 8 -72.6768867793193 -72.957807 0.03511502758508733 3.450444433370401e-14 0 5.203375346337265e-15 283 8 -72.67688678085484 -72.957807 0.03511502739314487 1.1161724320478583e-14 0 1.7719477505654761e-15
284 8 -94.20689135298711 -94.145745 0.0076432941233886 1.5278593372089757e-14 0 1.9637272040590792e-15 284 8 -94.2068913509186 -94.145745 0.007643293864823875 1.466391553889347e-14 0 2.180818241470286e-15
285 8 -94.4395993074837 -94.554682 0.014385336564536999 5.8510330413733755e-15 0 8.525411836200019e-16 285 8 -94.43959930486632 -94.554682 0.014385336891709954 5.034946340230828e-15 0 8.199499232658338e-16
286 8 -79.3984348110774 -79.438363 0.0049910236153252185 1.998785990401569e-14 0 3.0099620712542574e-15 286 8 -79.3984348152026 -79.438363 0.004991023099673697 2.1546822716008908e-14 0 3.3449805425522783e-15
287 8 -69.38881648951565 -69.627817 0.029875063810543168 5.044642530474662e-15 0 8.145972322607756e-16 287 8 -69.38881649399598 -69.627817 0.029875063250502265 5.122223525111041e-15 0 8.149586329849375e-16
288 8 -83.05446755824201 -82.604907 0.05619506978025157 6.427417119392086e-15 0 8.550741133669012e-16 288 8 -83.05446756046187 -82.604907 0.0561950700577345 6.397279168595055e-15 0 1.0253661345919578e-15
289 8 14.369139625431007 14.89048 0.06516754682112413 4.84601644643244e-14 0 7.83903468757711e-15 289 8 14.369139614877858 14.89048 0.06516754814026782 4.7979214218640964e-14 0 7.688619706180955e-15
290 8 -94.133706385159 -94.367599 0.029236576855124596 2.0150228330587247e-14 0 2.7907116802326154e-15 290 8 -94.13370638338674 -94.367599 0.02923657707665761 1.3671674721379877e-14 0 2.0852940258459737e-15
291 8 -89.38604869443829 -89.248227 0.017227711804785883 5.1960791700510046e-15 0 8.550741133669012e-16 291 8 -89.386048697349 -89.248227 0.01722771216862462 4.933451396482916e-15 0 8.302820236893993e-16
292 8 -87.49613314347386 -87.211997 0.03551701793423234 6.405265300271559e-15 0 9.094287822808411e-16 292 8 -87.49613314640531 -87.211997 0.03551701830066456 9.87986532562606e-15 0 1.3152095153697492e-15
293 8 -93.42132541779388 -93.66897 0.030955572775765106 2.701239645333754e-15 0 4.668997238718542e-16 293 8 -93.42132541767985 -93.66897 0.030955572790018593 2.2327493488366155e-15 0 3.902086724878219e-16
294 8 -8.05220200753306 -7.989166 0.007879500941632478 5.469701115047549e-14 0 8.744291550248409e-15 294 8 -8.052202007592214 -7.989166 0.007879500949026785 9.198758734268661e-14 0 1.4306241918835467e-14
295 8 -85.37693466792821 -84.982834 0.049262583491026746 3.4952486969161013e-15 0 5.462933346430295e-16 295 8 -85.37693467055206 -84.982834 0.049262583819007943 3.8474790156167616e-15 0 6.070086563022178e-16
296 8 -92.37316599391163 -92.536373 0.020400875761046322 2.1540963251326565e-14 0 3.579023651519482e-15 296 8 -92.37316599534343 -92.536373 0.020400875582071265 1.6088316334083143e-14 0 2.578521886749859e-15
297 8 -26.571488018597275 -26.77612 0.025578997675340442 5.890016476542825e-14 0 1.0014916219474456e-14 297 8 -26.57148801242368 -26.77612 0.025578998447040036 5.97986180516199e-14 0 1.0192262419868298e-14
298 8 -77.90862143708738 -77.544107 0.045564304635922426 4.293010229870643e-15 0 6.544967114570829e-16 298 8 -77.90862143909192 -77.544107 0.04556430488648999 3.4862642358859496e-15 0 5.366077952354923e-16
299 8 -80.55559421283608 -80.114217 0.055172151604510944 4.985303726485602e-15 0 8.281858994892607e-16 299 8 -80.55559421478944 -80.114217 0.05517215184868007 6.363425858441592e-15 0 9.549652735252323e-16
300 8 -41.83480738427714 -42.143041 0.03852920196535692 4.3012832417630756e-14 0 7.214165814925402e-15 300 8 -41.83480737520617 -42.143041 0.03852920309922858 4.2976762575581656e-14 0 7.386075086027243e-15
301 8 -91.02064651827457 -91.040671 0.0025030602156785875 5.5631521665529974e-15 0 1.0070792579493688e-15 301 8 -91.02064652068412 -91.040671 0.002503059914484851 4.259921767533817e-15 0 6.287649798967602e-16
302 8 -84.768606967754 -84.499231 0.03367199596925019 3.8213402798557585e-14 0 7.300583748648393e-15 302 8 -84.7686069697694 -84.499231 0.033671996221174894 4.814151093498123e-14 0 8.8345491223533e-15
303 8 -60.71230661251471 -61.825173 0.1391082984356613 1.1980764046296605e-14 0 2.036637640941604e-15 303 8 -60.7123066202226 -61.825173 0.13910829747217512 1.5733051612952117e-14 0 2.8704975318002055e-15
304 8 -91.5811953403846 -91.156873 0.053040292548073964 4.892396793364724e-15 0 8.239642872801453e-16 304 8 -91.58119533901188 -91.156873 0.053040292376485 3.911663149021405e-15 0 6.343847611574768e-16
305 8 -54.28632785198611 -54.658744 0.04655201850173629 9.072058922825597e-14 0 1.6734325870548956e-14 305 8 -54.28632784390444 -54.658744 0.0465520195119451 1.0253446166708242e-13 0 1.7639752296781045e-14
306 8 -72.2925098756604 -72.277255 0.001906859457550425 1.8600038072392838e-15 0 3.0444397003392965e-16 306 8 -72.29250987898654 -72.277255 0.0019068598733174014 3.1671245913790756e-15 0 5.551657224212025e-16
307 8 -75.14362522410008 -74.923334 0.027536403012510036 2.74621971774884e-15 0 4.414509845636812e-16 307 8 -75.14362522656545 -74.923334 0.027536403320681302 4.071312482049971e-15 0 6.190161953624947e-16
308 8 -64.41770167359788 -64.798066 0.047545540800266295 1.631076052179148e-14 0 2.268440065419005e-15 308 8 -64.41770167006563 -64.798066 0.04754554124179755 1.449178730529343e-14 0 2.2996650879865874e-15
309 8 -93.30049447196781 -93.048342 0.03151905899597551 1.1537164371293923e-14 0 1.923203129817466e-15 309 8 -93.30049447148099 -93.048342 0.03151905893512286 8.35142250463365e-15 0 1.365989705246276e-15
310 8 -63.56337379436874 -64.38702 0.10295577570390879 4.0725232887422366e-15 0 7.032044940559942e-16 310 8 -63.56337380126594 -64.38702 0.10295577484175844 3.880488647462743e-15 0 6.213653000695466e-16
311 8 -88.81213090087957 -88.352871 0.05740748760994663 1.4862161705963266e-14 0 2.4484176260515986e-15 311 8 -88.81213089928542 -88.352871 0.05740748741067847 1.6071268714912122e-14 0 2.3838172466076704e-15
# Volume_BCC.xyz # Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
312 2 -16.38921524040894 -16.763625 0.18720487979553013 1.3632057083724538e-15 0 4.787836793695988e-16 312 2 -16.389215240109174 -16.763625 0.1872048799454138 7.131886835281874e-16 0 2.5673907444456745e-16
313 2 16.19624648388732 16.314145 0.058949258056339104 7.664465778613729e-14 0 3.0678584672649833e-14 313 2 16.19624648204499 16.314145 0.05894925897750447 1.0758937083694473e-13 0 4.134655580874854e-14
314 2 -21.242304448441345 -21.209071 0.01661672422067184 1.7284990487480306e-15 0 6.221872424589104e-16 314 2 -21.24230445022695 -21.209071 0.016616725113474118 3.784247577135422e-15 0 1.0685899054598496e-15
315 2 -15.805603049452447 -15.780524 0.012539524726223661 2.331952514279089e-14 0 9.00054047496083e-15 315 2 -15.805603050483889 -15.780524 0.01253952524194446 1.0991167629438667e-14 0 3.2899030721900147e-15
316 2 -19.055415658365142 -19.002205 0.02660532918257097 3.569220686793367e-15 0 1.2388362249919338e-15 316 2 -19.05541566192212 -19.002205 0.026605330961059437 7.503600839560386e-15 0 2.28098335281842e-15
317 2 -22.674158243446442 -22.620568 0.026795121723221627 1.925314873978309e-15 0 6.962023550253585e-16 317 2 -22.67415824397412 -22.620568 0.026795121987060355 1.3994047719303915e-15 0 4.753142324176451e-16
318 2 4.042473602616135 4.096885 0.027205698691932678 9.862006555567875e-15 0 2.722359374966269e-15 318 2 4.042473600850101 4.096885 0.02720569957494945 1.2993591599017193e-14 0 4.418918934471587e-15
319 2 56.21038667960901 56.26276 0.026186660195495648 1.357251878256382e-13 0 4.423049236528988e-14 319 2 56.21038667912165 56.26276 0.02618666043917628 1.4327690368726138e-13 0 5.703402132038666e-14
320 2 -22.55810417013209 -22.585113 0.013504414933954934 4.963206056642269e-15 0 2.016905161402368e-15 320 2 -22.558104170525418 -22.585113 0.013504414737290915 3.5156575503168003e-15 0 1.3877787807814457e-15
321 2 -21.7599764123126 -21.795501 0.01776229384370076 8.247656978545918e-16 0 2.3592239273284576e-16 321 2 -21.759976412770285 -21.795501 0.017762293614858038 6.150224720102942e-16 0 1.896631000401309e-16
322 2 33.30762745037675 33.110078 0.09877472518837394 3.5696055912600875e-14 0 1.278895970605968e-14 322 2 33.30762745304751 33.110078 0.09877472652375374 4.931411180590998e-14 0 1.4199868133187484e-14
323 2 -20.821568983538818 -20.885998 0.032214508230591576 4.552252871008668e-16 0 1.5265566588595902e-16 323 2 -20.821568983946094 -20.885998 0.03221450802695358 7.400908567086408e-16 0 2.4517425127138875e-16
324 2 -23.55238606002307 -23.601336 0.024474969988464323 2.045537662463911e-15 0 7.433154569289058e-16 324 2 -23.5523860606993 -23.601336 0.024474969650350786 2.4181758931676518e-15 0 8.610959529332477e-16
325 2 -23.171474216636724 -23.207313 0.017919391681637364 9.738518782755296e-16 0 3.617047110490859e-16 325 2 -23.17147421700574 -23.207313 0.017919391497128956 9.173214397138573e-16 0 2.8306453459441193e-16
326 2 -19.78175681554843 -19.898089 0.05816609222578428 7.91630789932488e-15 0 3.226585665316861e-15 326 2 -19.7817568158045 -19.898089 0.05816609209774981 6.653614150193234e-15 0 2.6737871176389185e-15
327 2 -23.450283635937442 -23.405474 0.02240481796872018 2.0971192565652682e-15 0 7.690607410163844e-16 327 2 -23.45028363531025 -23.405474 0.02240481765512392 1.5819622395148761e-15 0 6.005034432673048e-16
328 2 -4.653024677417067 -4.781324 0.06414966129146649 5.8860565834131565e-15 0 2.230276148947515e-15 328 2 -4.6530246760101175 -4.781324 0.0641496619949411 2.864302471097802e-14 0 8.40473524110763e-15
329 2 -18.675358793431403 -18.864936 0.09478860328429839 5.426552206482569e-16 0 1.6422048905913775e-16 329 2 -18.675358793490656 -18.864936 0.09478860325467231 9.706518061561703e-16 0 3.191891195797325e-16
330 2 -17.53441810883746 -17.813086 0.139333945581269 5.302695275805846e-16 0 1.8041124150158794e-16 330 2 -17.534418108698432 -17.813086 0.13933394565078316 4.311058334485492e-16 0 1.457167719820518e-16
331 2 -11.048380150801584 -11.197201 0.07441042459920766 1.3079207611476019e-14 0 3.7342814026194065e-15 331 2 -11.048380148675298 -11.197201 0.07441042566235101 1.0355002676998783e-14 0 3.3188151301229616e-15
332 2 -23.68490965603446 -23.696705 0.005897671982770802 1.6451773936600698e-15 0 5.779520380796063e-16 332 2 -23.68490965581021 -23.696705 0.0058976720948962225 1.7442327536192564e-15 0 6.022381667432816e-16
# Volume_FCC.xyz # Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | | config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
333 4 -19.133479216541996 -19.075994 0.014371304135498697 1.0221590739507013e-14 0 2.4624659498261267e-15 333 4 -19.133479223633053 -19.075994 0.014371305908262855 6.045872252818293e-15 0 1.4696721848765175e-15
334 4 -35.26070621184838 -34.873619 0.09677180296209542 9.322731887965214e-16 0 2.5151683398042895e-16 334 4 -35.26070620702978 -34.873619 0.09677180175744482 3.5448875602114312e-15 0 9.915932369190343e-16
335 4 -43.933664531063805 -43.950003 0.004084617234049404 9.506126369345822e-16 0 2.266705341943028e-16 335 4 -43.933664531175744 -43.950003 0.004084617206064678 1.0921734141836007e-15 0 2.544261098099317e-16
336 4 -41.03690481023066 -40.991909 0.011248952557664893 3.4142067027882554e-15 0 8.31004825137723e-16 336 4 -41.0369048112608 -40.991909 0.011248952815199331 2.8052448137822383e-15 0 6.670734566579147e-16
337 4 -43.42242782421354 -43.453929 0.007875293946614903 1.450741319694296e-14 0 4.137589928879595e-15 337 4 -43.42242782792315 -43.453929 0.007875293019212748 1.9801896897035756e-15 0 5.202871644077964e-16
338 4 -42.67380781325659 -42.686077 0.003067296685852483 1.431268950209347e-15 0 3.527271067819508e-16 338 4 -42.673807813739046 -42.686077 0.0030672965652378537 1.0275893170407135e-15 0 2.6147342393108747e-16
339 4 -33.58853811932694 -33.224653 0.09097127983173436 1.052142322680262e-15 0 2.594857199481974e-16 339 4 -33.58853811510028 -33.224653 0.0909712787750685 1.6950085966709044e-15 0 4.701100619897147e-16
340 4 -27.011636578458248 -26.862709 0.03723189461456222 9.215889450062408e-15 0 2.3424173652889566e-15 340 4 -27.011636581153457 -26.862709 0.03723189528836457 6.227867771254116e-15 0 1.425876680266315e-15
341 4 -25.59009146762819 -25.519883 0.017552116907047832 3.8286726537035456e-16 0 1.0986582014519779e-16 341 4 -25.59009146884823 -25.519883 0.017552117212057183 1.2380360619333159e-15 0 3.365363543395006e-16
342 4 3.4418818001753904 3.463071 0.005297299956152357 3.316135533511723e-14 0 8.355450346727323e-15 342 4 3.4418818064092167 3.463071 0.005297298397695771 2.8707062050140306e-14 0 7.419412306752804e-15
343 4 -31.907218211272365 -31.59595 0.0778170528180917 1.7165770311075508e-15 0 3.9696255541935937e-16 343 4 -31.907218208353036 -31.59595 0.07781705208825951 6.619191984569897e-16 0 1.2114152273904702e-16
344 4 -45.06026254963107 -45.100466 0.01005086259223198 2.2237314675610993e-15 0 4.667651715658967e-16 344 4 -45.06026254948686 -45.100466 0.010050862628284918 2.5320551120383192e-15 0 5.432100397874321e-16
345 4 -46.03951745030076 -46.052258 0.003185137424811302 9.103448001003946e-16 0 2.1163626406917047e-16 345 4 -46.03951744926884 -46.052258 0.0031851376827898292 1.44477369230461e-15 0 2.9432474975739825e-16
346 4 -30.242968448824957 -30.001189 0.060444862206239236 9.061518658552128e-16 0 2.0628753335157532e-16 346 4 -30.242968447572217 -30.001189 0.0604448618930542 4.592899490213245e-16 0 1.0935985913137121e-16
347 4 -22.958084051620073 -22.8504 0.026921012905018138 1.0727609782522257e-15 0 2.863016536810055e-16 347 4 -22.958084048967695 -22.8504 0.02692101224192367 8.719177329338354e-16 0 1.8164000396373817e-16
348 4 -9.129806455296603 -9.164691 0.008721136175849242 1.2590722050725428e-14 0 3.0614074643386946e-15 348 4 -9.129806457306298 -9.164691 0.008721135673425362 1.1120261827688295e-14 0 2.480636500610626e-15
349 4 -24.21762173791522 -24.150343 0.016819684478805108 9.984595758094543e-16 0 2.714842239903703e-16 349 4 -24.21762173782495 -24.150343 0.016819684456237383 1.9661389854864672e-16 0 4.972873964466847e-17
350 4 -46.44757243296695 -46.426795 0.005194358241737973 2.98065677887581e-15 0 7.332097891795305e-16 350 4 -46.447572433177605 -46.426795 0.005194358294401624 2.028721836811425e-15 0 5.342948306008566e-16
351 4 -28.620710200541343 -28.451145 0.04239130013533554 5.290300551326038e-15 0 1.5029933316442385e-15 351 4 -28.620710200848578 -28.451145 0.04239130021214432 4.449771730658589e-15 0 1.2227632101291519e-15
352 4 40.31514224576261 40.341566 0.00660593855934799 3.997208056362199e-14 0 9.902212835371507e-15 352 4 40.3151422412473 40.341566 0.0066059396881748 4.720695086589e-14 0 9.686053415363998e-15
353 4 19.512005121015648 19.617912 0.02647671974608823 2.7837864834308918e-14 0 6.774187664344683e-15 353 4 19.512005125287665 19.617912 0.026476718678083877 4.38463417304944e-14 0 9.471073667698041e-15
354 4 -27.06317231086772 -26.954384 0.02719707771692992 1.1172858204779314e-15 0 2.9172266454343304e-16 354 4 -27.0631723121382 -26.954384 0.027197078034549627 1.2133159977955172e-15 0 2.684484579074109e-16
355 4 -46.36817163527526 -46.323696 0.011118908818815498 3.543316124651e-15 0 9.963095163693463e-16 355 4 -46.36817163641973 -46.323696 0.011118909104933294 2.5691623642059962e-15 0 6.20452763241038e-16
356 4 -45.87280132422868 -45.828947 0.010963581057170657 5.025723544441941e-15 0 1.3900917454160815e-15 356 4 -45.872801325253796 -45.828947 0.010963581313449211 2.5650736085459075e-15 0 6.377999980008061e-16
357 4 -38.471378513401724 -38.16029 0.07777212835043024 6.032175072650404e-16 0 1.3487475025719675e-16 357 4 -38.47137851006442 -38.16029 0.07777212751610385 1.0725993187613938e-15 0 2.279715768012854e-16
358 4 -33.06764734404016 -32.919741 0.036976586010039725 4.89538442413305e-15 0 1.1271365785159304e-15 358 4 -33.06764734202646 -32.919741 0.03697658550661487 8.969255165537054e-15 0 2.232010872423492e-15
359 4 -41.34512954707781 -41.272675 0.018113636769452768 1.03624818310742e-14 0 2.9737180961298773e-15 359 4 -41.34512954728281 -41.272675 0.01811363682070244 1.056506427044759e-14 0 2.9796631380423397e-15
360 4 -39.95828656057525 -39.753322 0.05124114014381398 9.32544965104106e-16 0 2.1373706239122378e-16 360 4 -39.958286559041944 -39.753322 0.05124113976048683 1.0979941076659264e-15 0 2.4951104672644097e-16
361 4 -37.66196898836539 -37.547435 0.028633497091346882 2.6773096579677817e-15 0 7.35884154538328e-16 361 4 -37.66196898527012 -37.547435 0.028633496317530316 2.4302674148272154e-15 0 5.707240235963695e-16
362 4 -36.89708070867522 -36.52595 0.09278267716880428 1.0122066887792606e-15 0 2.6707513515559594e-16 362 4 -36.89708070416236 -36.52595 0.09278267604059032 1.1784701288024056e-15 0 2.7372490848017367e-16
363 4 -45.03333642344826 -45.016087 0.0043123558620656866 1.4448195145619997e-15 0 3.327777868082175e-16 363 4 -45.03333642381238 -45.016087 0.004312355953095093 3.320168285653927e-15 0 8.355584742621621e-16

2
examples/PACKAGES/pod/Ta/in.fitpod
View File

@ -1,5 +1,5 @@
# Demonstrate fitpod for POD potential # Demonstrate fitpod for POD potential
units metal units metal
fitpod Ta_pod.txt Ta_data.txt fitpod Ta_param.pod Ta_data.pod

3
potentials/Ta_param.pod
View File

@ -30,3 +30,6 @@ fourbody_snap_twojmax 0
# quadratic POD potential # quadratic POD potential
quadratic_pod_potential 0 quadratic_pod_potential 0
# Add the following basename to the name of output files
basename_for_output_files Ta

2
src/ML-POD/mlpod.cpp
View File

@ -38,7 +38,7 @@ using MathSpecial::powint;
#define MAXLINE 1024 #define MAXLINE 1024
MLPOD::podstruct::podstruct() : MLPOD::podstruct::podstruct() :
filenametag(""), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr), filenametag("pod"), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr),
elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0},
quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0},
besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr),