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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod

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2022-12-01 09:18:18 -05:00
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173
doc/src/fitpod_command.rst
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@ -27,54 +27,145 @@ Description
Fit a machine-learning interatomic potential (ML-IAP) based on proper Fit a machine-learning interatomic potential (ML-IAP) based on proper
orthogonal descriptors (POD). Two input files are required for this orthogonal descriptors (POD). Two input files are required for this
command. The first input file describes a POD potential, while the command. The first input file describes a POD potential parameter
second input file specifies the DFT data. settings, while the second input file specifies the DFT data used for
the fitting procedure.
Below is a one-line description of all the keywords that can be assigned The table below has one-line descriptions of all the keywords that can
in the first input file (``Ta_param.pod``): be used in the first input file (i.e. ``Ta_param.pod`` in the example
above):
* species (STRING): Chemical symbols for all elements in the system and have to match XYZ training files. .. list-table::
* pbc 1 1 1 (INT): three integer constants specify boundary conditions :header-rows: 1
* rin 1.0 (REAL): a real number specifies the inner cut-off radius :widths: auto
* rcut 5.0 (REAL): a real number specifies the outer cut-off radius
* bessel_polynomial_degree 3 (INT): the maximum degree of Bessel polynomials
* inverse_polynomial_degree 6 (INT): the maximum degree of inverse radial basis functions
* onebody 1 (BOOL): turns on/off one-body potential
* twobody_number_radial_basis_functions 6 (INT): number of radial basis functions for two-body potential
* threebody_number_radial_basis_functions 5 (INT): number of radial basis functions for three-body potential
* threebody_number_angular_basis_functions 5 (INT): number of angular basis functions for three-body potential
* 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
* 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 * - Keyword
in the input file, their defaults are used. Next, we describe all the - Default
keywords that can be assigned in the second input file (``Ta_data.pod``): - Type
- Description
* - species
- (none)
- 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
* - rin
- 1.0
- REAL
- a real number specifies the inner cut-off radius
* - rcut
- 5.0
- REAL
- a real number specifies the outer cut-off radius
* - bessel_polynomial_degree
- 3
- INT
- the maximum degree of Bessel polynomials
* - inverse_polynomial_degree
- 6
- INT
- the maximum degree of inverse radial basis functions
* - onebody
- 1
- BOOL
- turns on/off one-body potential
* - twobody_number_radial_basis_functions
- 6
- INT
- number of radial basis functions for two-body potential
* - threebody_number_radial_basis_functions
- 5
- INT
- number of radial basis functions for three-body potential
* - threebody_number_angular_basis_functions
- 5
- INT
- number of angular basis functions for three-body potential
* - 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
* - 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
* file_format extxyz (STRING): only extended xyz format is currently supported All keywords except *species* have default values. If a keyword is not
* file_extension xyz (STRING): extension of the data files set in the input file, its default value is used. The next table
* path_to_training_data_set (STRING): specifies the path to training data files in double quotes describes all keywords that can be used in the second input file
* path_to_test_data_set "" (STRING): specifies the path to test data files in double quotes (i.e. ``Ta_data.pod`` in the example above):
* fraction_training_data_set 1.0 (REAL): a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* randomize_training_data_set 0 (BOOL): turns on/off randomization of the training set
* fitting_weight_energy 100.0 (REAL): a real constant specifies the weight for energy in the least-squares fit
* fitting_weight_force 1.0 (REAL): a real constant specifies the weight for force in the least-squares fit
* error_analysis_for_training_data_set 0 (BOOL): turns on/off error analysis for the training data set
* error_analysis_for_test_data_set 0 (BOOL): turns on/off error analysis for the test data set
All keywords except path_to_training_data_set have default values. If .. list-table::
keywords are not set in the input file, their defaults are used. On :header-rows: 1
successful training, it produces a number of output files: :widths: auto
* ``basename_training_errors.pod`` reports the errors in energy and forces for the training data set * - Keyword
* ``basename_training_analysis.pod`` reports detailed errors for all training configurations - Default
* ``basename_test_errors.pod`` reports errors for the test data set - Type
* ``basename_test_analysis.pod`` reports detailed errors for all test configurations - Description
* ``basename_coefficients.pod`` contains the coefficients of the POD potential * - file_format
- extxyz
- STRING
- only the extended xyz format (extxyz) is currently supported
* - file_extension
- xyz
- STRING
- extension of the data files
* - path_to_training_data_set
- (none)
- STRING
- specifies the path to training data files in double quotes
* - path_to_test_data_set
- ""
- STRING
- specifies the path to test data files in double quotes
* - fraction_training_data_set
- 1.0
- REAL
- a real number (<= 1.0) specifies the fraction of the training set used to fit POD
* - randomize_training_data_set
- 0
- BOOL
- turns on/off randomization of the training set
* - fitting_weight_energy
- 100.0
- REAL
- a real constant specifies the weight for energy in the least-squares fit
* - fitting_weight_force
- 1.0
- REAL
- a real constant specifies the weight for force in the least-squares fit
* - error_analysis_for_training_data_set
- 0
- BOOL
- turns on/off error analysis for the training data set
* - error_analysis_for_test_data_set
- 0
- BOOL
- turns on/off error analysis for the test data set
After training the POD potential, ``Ta_param.pod`` and ``basename_coefficients.pod`` All keywords except *path_to_training_data_set* have default values. If
are two files needed to use the POD potential in LAMMPS. See a keyword is not set in the input file, its default value is used. After
successful training, a number of output files are produced, if enabled:
* ``<basename>_training_errors.pod`` reports the errors in energy and forces for the training data set
* ``<basename>_training_analysis.pod`` reports detailed errors for all training configurations
* ``<basename>_test_errors.pod`` reports errors for the test data set
* ``<basename>_test_analysis.pod`` reports detailed errors for all test configurations
* ``<basename>_coefficients.pod`` contains the coefficients of the POD potential
After training the POD potential, ``Ta_param.pod`` and ``<basename>_coefficients.pod``
are the 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
lammps/examples/PACKAGES/pod. lammps/examples/PACKAGES/pod.

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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 -753.4390371883142 -754.220443 0.012209465807591968 7.735924624311095 8.398670476926332 0.11471486425390308 1 64 -753.4390371883142 -754.220443 0.012209465807591968 7.735924624311095 8.398670476926332 0.11471486425390308
2 64 -752.9893805956235 -753.865255 0.01368553756838331 8.849199813515922 9.134430544814492 0.1287092094838365 2 64 -752.9893805956235 -753.865255 0.01368553756838331 8.849199813515922 9.134430544814492 0.1287092094838365
3 64 -753.3208522383574 -754.0221 0.010956996275666597 8.322448690052669 9.01726110188127 0.11543646534139868 3 64 -753.3208522383574 -754.0221 0.010956996275666597 8.322448690052669 9.01726110188127 0.11543646534139868
4 64 -753.5955479873617 -754.279613 0.010688515822474542 7.708631396481507 8.381725091649153 0.10577524248581281 4 64 -753.5955479873617 -754.279613 0.010688515822474542 7.708631396481507 8.381725091649153 0.10577524248581281
5 64 -753.0525448626341 -753.777209 0.01132287714634117 8.902153447393834 9.478314476700007 0.11903245162926333 5 64 -753.0525448626341 -753.777209 0.01132287714634117 8.902153447393834 9.478314476700007 0.11903245162926333
6 64 -753.3492631141221 -754.048643 0.01092781071684179 7.810233094328555 8.465317937559755 0.11274191144517283 6 64 -753.3492631141221 -754.048643 0.01092781071684179 7.810233094328555 8.465317937559755 0.11274191144517283
7 64 -753.6490826341914 -754.317603 0.010445630715759435 7.444807429875485 8.127690490502268 0.10226834483132667 7 64 -753.6490826341914 -754.317603 0.010445630715759435 7.444807429875485 8.127690490502268 0.10226834483132667
8 64 -753.32753515846 -753.969161 0.010025403774061914 8.52920112993267 9.425464951766411 0.10637303034619959 8 64 -753.32753515846 -753.969161 0.010025403774061914 8.52920112993267 9.425464951766411 0.10637303034619959
9 64 -753.3951654908428 -754.141988 0.011669101705580331 8.169917991973906 8.821346913268911 0.1139580361198143 9 64 -753.3951654908428 -754.141988 0.011669101705580331 8.169917991973906 8.821346913268911 0.1139580361198143
# 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 -631.7256314067248 -631.019667 0.013073414939347676 15.43137976831244 16.625876002911852 0.2644440995180555 10 54 -631.7256314067248 -631.019667 0.013073414939347676 15.43137976831244 16.625876002911852 0.2644440995180555
11 54 -632.2717820737765 -631.719595 0.010225686551416823 14.520227658943742 15.58666626272206 0.2234292007779398 11 54 -632.2717820737765 -631.719595 0.010225686551416823 14.520227658943742 15.58666626272206 0.2234292007779398
12 54 -631.9433981955067 -631.386255 0.010317466583457089 15.214742440749932 15.923788831679882 0.22596574544494924 12 54 -631.9433981955067 -631.386255 0.010317466583457089 15.214742440749932 15.923788831679882 0.22596574544494924
13 54 -633.0715327033122 -632.575826 0.009179753765040375 13.387222633512346 14.55977161807516 0.204686057337303 13 54 -633.0715327033122 -632.575826 0.009179753765040375 13.387222633512346 14.55977161807516 0.204686057337303
14 54 -630.8934956969555 -630.450212 0.008208957351028116 16.55208943682467 16.963407263806737 0.23634113203777507 14 54 -630.8934956969555 -630.450212 0.008208957351028116 16.55208943682467 16.963407263806737 0.23634113203777507
15 54 -632.0720278107077 -631.669379 0.007456459457549264 15.243544753110454 16.057573148572235 0.22775532118460526 15 54 -632.0720278107077 -631.669379 0.007456459457549264 15.243544753110454 16.057573148572235 0.22775532118460526
16 54 -632.802645523698 -632.431277 0.006877194883294898 14.2114664258239 14.698107183802986 0.20251384204702003 16 54 -632.802645523698 -632.431277 0.006877194883294898 14.2114664258239 14.698107183802986 0.20251384204702003
17 54 -631.680208998728 -630.960068 0.013335944420888339 14.712341546525474 15.9907314848333 0.2281495621651289 17 54 -631.680208998728 -630.960068 0.013335944420888339 14.712341546525474 15.9907314848333 0.2281495621651289
18 54 -625.0384776587186 -623.378198 0.030745919605900934 23.40214754435865 24.67640432462571 0.3498682765920348 18 54 -625.0384776587186 -623.378198 0.030745919605900934 23.40214754435865 24.67640432462571 0.3498682765920348
# 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 -555.969904815311 -555.899463 0.0014675378189797546 6.076723564568183 6.084617062577644 0.07097225533172778 19 48 -555.969904815311 -555.899463 0.0014675378189797546 6.076723564568183 6.084617062577644 0.07097225533172778
20 48 -555.9513725474736 -555.922478 0.0006019697390347764 6.276808110532802 6.297071211051453 0.09304007759688171 20 48 -555.9513725474736 -555.922478 0.0006019697390347764 6.276808110532802 6.297071211051453 0.09304007759688171
21 48 -555.8352575479919 -555.800269 0.000728928083165196 6.149373534090429 6.021098635803518 0.08156835087195236 21 48 -555.8352575479919 -555.800269 0.000728928083165196 6.149373534090429 6.021098635803518 0.08156835087195236
22 48 -556.2646335350813 -556.196151 0.0014267194808610384 5.061971950438771 5.127955094071613 0.08671676174522915 22 48 -556.2646335350813 -556.196151 0.0014267194808610384 5.061971950438771 5.127955094071613 0.08671676174522915
23 48 -555.6280533651646 -555.488929 0.002898424274263789 6.842691153020981 7.050223458554702 0.08140861877545956 23 48 -555.6280533651646 -555.488929 0.002898424274263789 6.842691153020981 7.050223458554702 0.08140861877545956
24 48 -556.1096232717318 -556.027926 0.0017020264944136443 5.657586162368862 5.611881174158804 0.07972132595721448 24 48 -556.1096232717318 -556.027926 0.0017020264944136443 5.657586162368862 5.611881174158804 0.07972132595721448
25 48 -556.0586145384509 -555.968399 0.0018794903843944628 5.8765172187696 5.9792171885302 0.07481336528039453 25 48 -556.0586145384509 -555.968399 0.0018794903843944628 5.8765172187696 5.9792171885302 0.07481336528039453
26 48 -556.0087786423783 -556.047132 0.0007990282837866403 5.74973736848915 5.544452585448 0.08230729051939972 26 48 -556.0087786423783 -556.047132 0.0007990282837866403 5.74973736848915 5.544452585448 0.08230729051939972
27 48 -555.8257619324029 -555.747848 0.0016232069250605718 6.360724172500975 6.478925680043952 0.09531889945060759 27 48 -555.8257619324029 -555.747848 0.0016232069250605718 6.360724172500975 6.478925680043952 0.09531889945060759
# 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 -23.683550425737614 -23.689367 0.002908287131193177 0.0006476690654891145 0.0006222748588847215 7.473204313680527e-06 28 2 -23.683550425737614 -23.689367 0.002908287131193177 0.0006476690654891145 0.0006222748588847215 7.473204313680527e-06
29 2 -23.682831250858055 -23.689888 0.003528374570972659 0.000643276149049826 0.0006166052221640683 7.1271217620395385e-06 29 2 -23.682831250858055 -23.689888 0.003528374570972659 0.000643276149049826 0.0006166052221640683 7.1271217620395385e-06
30 2 -23.68295261398044 -23.689996 0.0035216930097803356 0.0009101925776760112 0.0008810425642385276 1.137157330071999e-05 30 2 -23.68295261398044 -23.689996 0.0035216930097803356 0.0009101925776760112 0.0008810425642385276 1.137157330071999e-05
31 2 -23.68109878546453 -23.690957 0.004929107267734878 1.0425659459469606e-06 0 4.159514932622835e-07 31 2 -23.68109878546453 -23.690957 0.004929107267734878 1.0425659459469606e-06 0 4.159514932622835e-07
32 2 -23.679217057072705 -23.690521 0.005651971463647598 0.0006251577956327515 0.0005982273815197694 7.343258080746786e-06 32 2 -23.679217057072705 -23.690521 0.005651971463647598 0.0006251577956327515 0.0005982273815197694 7.343258080746786e-06
33 2 -23.677874583378518 -23.69038 0.006252708310741539 0.0006209549872866152 0.0005925723584508478 7.867521622667099e-06 33 2 -23.677874583378518 -23.69038 0.006252708310741539 0.0006209549872866152 0.0005925723584508478 7.867521622667099e-06
34 2 -23.684170458769703 -23.689202 0.002515770615149293 0.0006510533206477159 0.000627936302502093 6.902840555390397e-06 34 2 -23.684170458769703 -23.689202 0.002515770615149293 0.0006510533206477159 0.000627936302502093 6.902840555390397e-06
35 2 -23.6817142271379 -23.690482 0.0043838864310501435 0.0009007679091664014 0.0008640138887772579 1.2830088200696247e-05 35 2 -23.6817142271379 -23.690482 0.0043838864310501435 0.0009007679091664014 0.0008640138887772579 1.2830088200696247e-05
36 2 -23.683028429384336 -23.689902 0.003436785307831869 0.0006422803191510104 0.0006152154094299004 8.366794318520534e-06 36 2 -23.683028429384336 -23.689902 0.003436785307831869 0.0006422803191510104 0.0006152154094299004 8.366794318520534e-06
37 2 -23.680657088615856 -23.690563 0.004952955692072436 0.0006308861644473481 0.0006038725030997851 7.233701491974039e-06 37 2 -23.680657088615856 -23.690563 0.004952955692072436 0.0006308861644473481 0.0006038725030997851 7.233701491974039e-06
38 2 -23.683393925876146 -23.690207 0.003406537061927395 0.0011163849318186075 0.001073697350280795 1.742887299793318e-05 38 2 -23.683393925876146 -23.690207 0.003406537061927395 0.0011163849318186075 0.001073697350280795 1.742887299793318e-05
39 2 -23.683710082445202 -23.689285 0.0027874587773997206 0.0009201854955894811 0.0008900134830439369 1.0813707654398404e-05 39 2 -23.683710082445202 -23.689285 0.0027874587773997206 0.0009201854955894811 0.0008900134830439369 1.0813707654398404e-05
40 2 -23.68346034101502 -23.689768 0.00315382949248999 0.0011184689906517506 0.0010802490453594485 1.5612634593006028e-05 40 2 -23.68346034101502 -23.689768 0.00315382949248999 0.0011184689906517506 0.0010802490453594485 1.5612634593006028e-05
41 2 -23.68226028413025 -23.68968 0.0037098579348739946 0.0009056805415750813 0.0008680034562143172 1.2942261574573714e-05 41 2 -23.68226028413025 -23.68968 0.0037098579348739946 0.0009056805415750813 0.0008680034562143172 1.2942261574573714e-05
42 2 -23.68261525325416 -23.690074 0.0037293733729200085 0.0014343132477624152 0.001373818765339883 2.3643108498040922e-05 42 2 -23.68261525325416 -23.690074 0.0037293733729200085 0.0014343132477624152 0.001373818765339883 2.3643108498040922e-05
43 2 -23.68471120323133 -23.688108 0.0016983983843346095 0.0006578004864109103 0.0006336134468270066 7.710526622407554e-06 43 2 -23.68471120323133 -23.688108 0.0016983983843346095 0.0006578004864109103 0.0006336134468270066 7.710526622407554e-06
44 2 -23.684069319352503 -23.689241 0.002585840323748201 0.0009210090641231295 0.0008880101350772974 1.1437396055538247e-05 44 2 -23.684069319352503 -23.689241 0.002585840323748201 0.0009210090641231295 0.0008880101350772974 1.1437396055538247e-05
45 2 -23.683864034166927 -23.68952 0.002827982916537408 0.0009167488520226046 0.0008860011286674525 1.0705800766461788e-05 45 2 -23.683864034166927 -23.68952 0.002827982916537408 0.0009167488520226046 0.0008860011286674525 1.0705800766461788e-05
46 2 -23.68526333130852 -23.686278 0.0005073343457411283 0.0006658873064479383 0.0006406777661195993 8.368568053270062e-06 46 2 -23.68526333130852 -23.686278 0.0005073343457411283 0.0006658873064479383 0.0006406777661195993 8.368568053270062e-06
47 2 -23.676313172280313 -23.690097 0.006891913859844223 0.0008723081634423558 0.0008410160521654744 1.0770086672601711e-05 47 2 -23.676313172280313 -23.690097 0.006891913859844223 0.0008723081634423558 0.0008410160521654744 1.0770086672601711e-05
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119 2 -23.674450464381312 -23.689613 0.0075812678093445385 0.000863581686691322 0.0008320192305469868 1.187361441984934e-05 119 2 -23.674450464381312 -23.689613 0.0075812678093445385 0.000863581686691322 0.0008320192305469868 1.187361441984934e-05
120 2 -23.685032339816647 -23.687426 0.0011968300916755936 0.001144005891266595 0.0010957773496472721 1.9704970222616315e-05 120 2 -23.685032339816647 -23.687426 0.0011968300916755936 0.001144005891266595 0.0010957773496472721 1.9704970222616315e-05
121 2 -23.683041229738805 -23.689562 0.003260385130596788 0.0006464166332418354 0.0006265237425668717 6.30172695771782e-06 121 2 -23.683041229738805 -23.689562 0.003260385130596788 0.0006464166332418354 0.0006265237425668717 6.30172695771782e-06
122 2 -23.68136426073709 -23.6904 0.0045178696314547295 4.267895573120151e-07 0 1.7302665924448686e-07 122 2 -23.68136426073709 -23.6904 0.0045178696314547295 4.267895573120151e-07 0 1.7302665924448686e-07
123 2 -23.678449205362515 -23.690561 0.0060558973187418985 0.0006225018068446398 0.0005982273815197696 6.582397274853637e-06 123 2 -23.678449205362515 -23.690561 0.0060558973187418985 0.0006225018068446398 0.0005982273815197696 6.582397274853637e-06
124 2 -23.672940099773847 -23.689107 0.008083450113076651 0.0008575379754726363 0.0008180073349304395 1.3916029515729628e-05 124 2 -23.672940099773847 -23.689107 0.008083450113076651 0.0008575379754726363 0.0008180073349304395 1.3916029515729628e-05
125 2 -23.681254362797414 -23.690145 0.00444531860129338 0.0008995456518287714 0.0008740766556772925 1.0851093177502857e-05 125 2 -23.681254362797414 -23.690145 0.00444531860129338 0.0008995456518287714 0.0008740766556772925 1.0851093177502857e-05
126 2 -23.677795566866553 -23.690482 0.006343216566722987 0.000620580041250827 0.0005939983164959308 8.129412152651886e-06 126 2 -23.677795566866553 -23.690482 0.006343216566722987 0.000620580041250827 0.0005939983164959308 8.129412152651886e-06
127 2 -23.6832002256557 -23.689864 0.003331887172150161 0.0009128887552979458 0.0008860124152629013 9.977737117455237e-06 127 2 -23.6832002256557 -23.689864 0.003331887172150161 0.0009128887552979458 0.0008860124152629013 9.977737117455237e-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 -46.44941937904353 -46.437936 0.0028708447608831733 0.0007059505299200225 0.0012659494460680492 0.0001575351200221744 128 4 -46.44941937904353 -46.437936 0.0028708447608831733 0.0007059505299200225 0.0012659494460680492 0.0001575351200221744
129 4 -46.45314527753711 -46.438504 0.003660319384277244 0.0007168985926036316 0.0014925494966666934 0.00020422648427970223 129 4 -46.45314527753711 -46.438504 0.003660319384277244 0.0007168985926036316 0.0014925494966666934 0.00020422648427970223
130 4 -46.44682076277891 -46.436378 0.0026106906947287456 0.0004860981400588664 0.0008105923759819111 0.00011091932847465852 130 4 -46.44682076277891 -46.436378 0.0026106906947287456 0.0004860981400588664 0.0008105923759819111 0.00011091932847465852
131 4 -46.45355378664215 -46.441551 0.0030006966605391483 0.0008594099685271391 0.0012836751925623551 0.00012412472107291165 131 4 -46.45355378664215 -46.441551 0.0030006966605391483 0.0008594099685271391 0.0012836751925623551 0.00012412472107291165
132 4 -46.42401968318758 -46.416957 0.0017656707968960461 0.0007451662367336895 0.0011861458594962088 0.0001212780517156198 132 4 -46.42401968318758 -46.416957 0.0017656707968960461 0.0007451662367336895 0.0011861458594962088 0.0001212780517156198
133 4 -46.45075505340543 -46.440495 0.0025650133513579476 0.0007246800672110189 0.001212440514004708 0.00011294087631396178 133 4 -46.45075505340543 -46.440495 0.0025650133513579476 0.0007246800672110189 0.001212440514004708 0.00011294087631396178
134 4 -46.450102231448604 -46.437972 0.003032557862150398 0.0011124126469454292 0.0023582264522305743 0.0003178539098633442 134 4 -46.450102231448604 -46.437972 0.003032557862150398 0.0011124126469454292 0.0023582264522305743 0.0003178539098633442
135 4 -46.46241820900328 -46.44586 0.004139552250819634 0.0010738118526530391 0.0020339498518891753 0.0002714150854717153 135 4 -46.46241820900328 -46.44586 0.004139552250819634 0.0010738118526530391 0.0020339498518891753 0.0002714150854717153
136 4 -46.447395590547885 -46.435744 0.0029128976369712234 0.0008366669359900093 0.0016908494906407252 0.00027142702157106614 136 4 -46.447395590547885 -46.435744 0.0029128976369712234 0.0008366669359900093 0.0016908494906407252 0.00027142702157106614
137 4 -46.45234519539371 -46.438209 0.0035340488484276733 0.0007011638301516591 0.0011600499989224602 0.00011030103973232565 137 4 -46.45234519539371 -46.438209 0.0035340488484276733 0.0007011638301516591 0.0011600499989224602 0.00011030103973232565
138 4 -46.436395199392706 -46.42629 0.0025262998481760945 0.00048298896293570866 0.0005297018029042378 1.4969275050395478e-05 138 4 -46.436395199392706 -46.42629 0.0025262998481760945 0.00048298896293570866 0.0005297018029042378 1.4969275050395478e-05
139 4 -46.45463652250931 -46.443301 0.0028338806273282557 0.0008550496853943414 0.0018184215682838787 0.00024050388062443032 139 4 -46.45463652250931 -46.443301 0.0028338806273282557 0.0008550496853943414 0.0018184215682838787 0.00024050388062443032
140 4 -46.451323857768365 -46.439002 0.003080464442090758 0.000977643786100676 0.00141697353539154 0.00011509877210291574 140 4 -46.451323857768365 -46.439002 0.003080464442090758 0.000977643786100676 0.00141697353539154 0.00011509877210291574
141 4 -46.44219404590703 -46.432438 0.0024390114767580684 0.0008916562501219379 0.0010104691979471716 5.904351585775213e-05 141 4 -46.44219404590703 -46.432438 0.0024390114767580684 0.0008916562501219379 0.0010104691979471716 5.904351585775213e-05
142 4 -46.41838031994765 -46.412654 0.0014315799869120127 0.001099386300017782 0.0018019597664764885 0.00019133117952415462 142 4 -46.41838031994765 -46.412654 0.0014315799869120127 0.001099386300017782 0.0018019597664764885 0.00019133117952415462
143 4 -46.45592339945101 -46.443231 0.0031730998627530482 0.0006931717640447753 0.0016915909671075926 0.00021075721083440254 143 4 -46.45592339945101 -46.443231 0.0031730998627530482 0.0006931717640447753 0.0016915909671075926 0.00021075721083440254
144 4 -46.441359970239205 -46.431513 0.0024617425598005838 0.001144597175609199 0.001680544852123858 0.00013452705604545295 144 4 -46.441359970239205 -46.431513 0.0024617425598005838 0.001144597175609199 0.001680544852123858 0.00013452705604545295
145 4 -46.444537306348 -46.435608 0.002232326587000344 0.000708147202956745 0.0009593039143045338 5.897537819267413e-05 145 4 -46.444537306348 -46.435608 0.002232326587000344 0.000708147202956745 0.0009593039143045338 5.897537819267413e-05
146 4 -46.45126272043169 -46.437689 0.0033934301079234785 0.0007229338868454353 0.00121770850370686 0.0001424744454499439 146 4 -46.45126272043169 -46.437689 0.0033934301079234785 0.0007229338868454353 0.00121770850370686 0.0001424744454499439
147 4 -46.43749637384574 -46.428447 0.002262343461435279 0.0008678647779743664 0.002060081551783812 0.0003087196311473098 147 4 -46.43749637384574 -46.428447 0.002262343461435279 0.0008678647779743664 0.002060081551783812 0.0003087196311473098
148 4 -46.442902439035215 -46.432255 0.002661859758804397 0.0005285309654797317 0.0006274201144368897 5.6467892541718126e-05 148 4 -46.442902439035215 -46.432255 0.002661859758804397 0.0005285309654797317 0.0006274201144368897 5.6467892541718126e-05
149 4 -46.454799082012904 -46.442315 0.0031210205032259353 0.0008613398466256387 0.002424436841825334 0.00041188526384381774 149 4 -46.454799082012904 -46.442315 0.0031210205032259353 0.0008613398466256387 0.002424436841825334 0.00041188526384381774
150 4 -46.44914733857914 -46.436613 0.003133584644784193 0.00048299356447948846 0.0005321240456885968 3.9069041050304e-05 150 4 -46.44914733857914 -46.436613 0.003133584644784193 0.00048299356447948846 0.0005321240456885968 3.9069041050304e-05
151 4 -46.44089705019455 -46.430825 0.002518012548637927 0.0007516390171577128 0.0013999871427981042 0.00016799848516163942 151 4 -46.44089705019455 -46.430825 0.002518012548637927 0.0007516390171577128 0.0013999871427981042 0.00016799848516163942
152 4 -46.44330901259839 -46.43312 0.0025472531495971396 0.00048497406047736443 0.0007272771136231361 6.331929133055025e-05 152 4 -46.44330901259839 -46.43312 0.0025472531495971396 0.00048497406047736443 0.0007272771136231361 6.331929133055025e-05
153 4 -46.445140506677355 -46.434347 0.0026983766693380318 0.0007119851359032501 0.0012844516339668068 0.00015873055316442845 153 4 -46.445140506677355 -46.434347 0.0026983766693380318 0.0007119851359032501 0.0012844516339668068 0.00015873055316442845
154 4 -46.43963781227718 -46.430573 0.002266203069293482 0.000725789925228075 0.0013157461761297276 0.0001430589000755162 154 4 -46.43963781227718 -46.430573 0.002266203069293482 0.000725789925228075 0.0013157461761297276 0.0001430589000755162
155 4 -46.46201463810831 -46.445665 0.0040874095270773125 0.0008319923512976502 0.0018078915896701322 0.00027299947650128185 155 4 -46.46201463810831 -46.445665 0.0040874095270773125 0.0008319923512976502 0.0018078915896701322 0.00027299947650128185
156 4 -46.447343663250564 -46.435898 0.0028614158126405442 0.0007089367453842143 0.0018693009388538807 0.00026559356527516473 156 4 -46.447343663250564 -46.435898 0.0028614158126405442 0.0007089367453842143 0.0018693009388538807 0.00026559356527516473
157 4 -46.452762489958886 -46.442107 0.0026638724897214416 0.0005069910970953525 0.0006020930160697763 3.20520354978264e-05 157 4 -46.452762489958886 -46.442107 0.0026638724897214416 0.0005069910970953525 0.0006020930160697763 3.20520354978264e-05
158 4 -46.44683257365365 -46.434432 0.0031001434134125816 0.0008347024895102799 0.001092982159049268 9.517247601230057e-05 158 4 -46.44683257365365 -46.434432 0.0031001434134125816 0.0008347024895102799 0.001092982159049268 9.517247601230057e-05
159 4 -46.45030335045286 -46.436308 0.0034988376132165655 0.0009913871576500445 0.0018391508910364043 0.0002491232930723817 159 4 -46.45030335045286 -46.436308 0.0034988376132165655 0.0009913871576500445 0.0018391508910364043 0.0002491232930723817
160 4 -46.432417044317816 -46.423938 0.0021197610794541077 0.0007728068248846493 0.001463463016273387 0.0001991772421065329 160 4 -46.432417044317816 -46.423938 0.0021197610794541077 0.0007728068248846493 0.001463463016273387 0.0001991772421065329
161 4 -46.43696424727376 -46.428115 0.0022123118184396162 0.0005387066499551365 0.0008584497655658133 9.335923007964251e-05 161 4 -46.43696424727376 -46.428115 0.0022123118184396162 0.0005387066499551365 0.0008584497655658133 9.335923007964251e-05
162 4 -46.43547575001984 -46.4269 0.0021439375049592257 0.0010053604712403367 0.001845719913746395 0.00024523738906201035 162 4 -46.43547575001984 -46.4269 0.0021439375049592257 0.0010053604712403367 0.001845719913746395 0.00024523738906201035
163 4 -46.43185011847932 -46.421142 0.0026770296198286303 0.0009126886904838523 0.0013091501059847952 9.422144330293614e-05 163 4 -46.43185011847932 -46.421142 0.0026770296198286303 0.0009126886904838523 0.0013091501059847952 9.422144330293614e-05
164 4 -46.441027931331824 -46.432233 0.0021987328329569067 0.0006930676639204452 0.0007253109677924358 2.4465462739719715e-05 164 4 -46.441027931331824 -46.432233 0.0021987328329569067 0.0006930676639204452 0.0007253109677924358 2.4465462739719715e-05
165 4 -46.440926698390236 -46.429408 0.002879674597558335 0.000716045403068562 0.0010683276650915673 9.398920173129466e-05 165 4 -46.440926698390236 -46.429408 0.002879674597558335 0.000716045403068562 0.0010683276650915673 9.398920173129466e-05
166 4 -46.45969531393667 -46.445145 0.0036375784841684577 0.0008295265542739736 0.0017760382878755743 0.00024241816951542502 166 4 -46.45969531393667 -46.445145 0.0036375784841684577 0.0008295265542739736 0.0017760382878755743 0.00024241816951542502
167 4 -46.44578831220611 -46.435868 0.0024800780515281673 0.0010031419115417277 0.0023760747042128115 0.00039032324686725075 167 4 -46.44578831220611 -46.435868 0.0024800780515281673 0.0010031419115417277 0.0023760747042128115 0.00039032324686725075
168 4 -46.45154490040526 -46.439663 0.0029704751013142072 0.00047549472432517815 0.0011194034125372317 0.00011583612169739438 168 4 -46.45154490040526 -46.439663 0.0029704751013142072 0.00047549472432517815 0.0011194034125372317 0.00011583612169739438
169 4 -46.43606532741358 -46.428287 0.0019445818533956327 0.001032677571900568 0.001277000391542618 7.062828820314203e-05 169 4 -46.43606532741358 -46.428287 0.0019445818533956327 0.001032677571900568 0.001277000391542618 7.062828820314203e-05
170 4 -46.432331958018665 -46.424584 0.0019369895046654761 0.0005466185850890416 0.0008032957114288611 5.9045559429204324e-05 170 4 -46.432331958018665 -46.424584 0.0019369895046654761 0.0005466185850890416 0.0008032957114288611 5.9045559429204324e-05
171 4 -46.41876087545758 -46.413045 0.0014289688643955856 0.0008981113609054953 0.001248322073825501 7.402047368660682e-05 171 4 -46.41876087545758 -46.413045 0.0014289688643955856 0.0008981113609054953 0.001248322073825501 7.402047368660682e-05
172 4 -46.44592630352463 -46.436994 0.002233075881157731 0.0008463264525644514 0.0013319391878010044 0.0001692945037369755 172 4 -46.44592630352463 -46.436994 0.002233075881157731 0.0008463264525644514 0.0013319391878010044 0.0001692945037369755
173 4 -46.45734620677585 -46.443604 0.003435551693963035 0.0007005851740978494 0.0011770463032523403 0.00012299373975853533 173 4 -46.45734620677585 -46.443604 0.003435551693963035 0.0007005851740978494 0.0011770463032523403 0.00012299373975853533
174 4 -46.45312682758468 -46.439718 0.003352206896170884 6.681200932927918e-07 0 1.7738214739511254e-07 174 4 -46.45312682758468 -46.439718 0.003352206896170884 6.681200932927918e-07 0 1.7738214739511254e-07
175 4 -46.4491847963128 -46.435527 0.003414449078199766 0.0008657925683569613 0.0009338393866184911 5.636202202887259e-05 175 4 -46.4491847963128 -46.435527 0.003414449078199766 0.0008657925683569613 0.0009338393866184911 5.636202202887259e-05
176 4 -46.44514187618083 -46.434787 0.0025887190452067443 0.0008849577595176232 0.0011732919500277842 7.007851431707712e-05 176 4 -46.44514187618083 -46.434787 0.0025887190452067443 0.0008849577595176232 0.0011732919500277842 7.007851431707712e-05
177 4 -46.44785120156676 -46.434929 0.0032305503916916223 0.0010024999815467493 0.0013494917561808224 8.897715846255213e-05 177 4 -46.44785120156676 -46.434929 0.0032305503916916223 0.0010024999815467493 0.0013494917561808224 8.897715846255213e-05
178 4 -46.43668063383901 -46.426499 0.002545408459752707 0.0009092113930191362 0.0012489379488189155 9.236934533149059e-05 178 4 -46.43668063383901 -46.426499 0.002545408459752707 0.0009092113930191362 0.0012489379488189155 9.236934533149059e-05
179 4 -46.449289744389596 -46.437025 0.0030661860973992816 0.0006791254433305924 0.0009384188830154686 7.462555910946876e-05 179 4 -46.449289744389596 -46.437025 0.0030661860973992816 0.0006791254433305924 0.0009384188830154686 7.462555910946876e-05
180 4 -46.43879791486635 -46.428937 0.0024652287165878306 0.0008989419378628218 0.0012863529842154521 0.00010919794512419241 180 4 -46.43879791486635 -46.428937 0.0024652287165878306 0.0008989419378628218 0.0012863529842154521 0.00010919794512419241
181 4 -46.454107459855415 -46.442516 0.0028978649638542464 0.0005036271468176218 0.0009485546900416443 0.00014198169178313076 181 4 -46.454107459855415 -46.442516 0.0028978649638542464 0.0005036271468176218 0.0009485546900416443 0.00014198169178313076
182 4 -46.44055000006578 -46.428736 0.0029535000164440106 0.0007535697283912238 0.001424321592899581 0.0001692032774522746 182 4 -46.44055000006578 -46.428736 0.0029535000164440106 0.0007535697283912238 0.001424321592899581 0.0001692032774522746
183 4 -46.44425960607377 -46.433359 0.002725151518442104 0.0008908886598623044 0.001276381604380132 0.00010374431392255284 183 4 -46.44425960607377 -46.433359 0.002725151518442104 0.0008908886598623044 0.001276381604380132 0.00010374431392255284
184 4 -46.45257081535167 -46.438799 0.003442953837916818 0.0006854672722016123 0.0008186940820599596 3.693276521810672e-05 184 4 -46.45257081535167 -46.438799 0.003442953837916818 0.0006854672722016123 0.0008186940820599596 3.693276521810672e-05
185 4 -46.45476656631936 -46.441993 0.0031933915798401102 0.0007001709018439764 0.001887735150914979 0.00026731835516551213 185 4 -46.45476656631936 -46.441993 0.0031933915798401102 0.0007001709018439764 0.001887735150914979 0.00026731835516551213
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187 4 -46.4485315376677 -46.436967 0.0028911344169237907 0.0008575233166035329 0.0014823235139469384 0.00018091399059811002 187 4 -46.4485315376677 -46.436967 0.0028911344169237907 0.0008575233166035329 0.0014823235139469384 0.00018091399059811002
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210 4 -46.45358101701733 -46.4397 0.0034702542543314507 0.0006954516383494275 0.0012041744059728225 0.00011613050529579902 210 4 -46.45358101701733 -46.4397 0.0034702542543314507 0.0006954516383494275 0.0012041744059728225 0.00011613050529579902
211 4 -46.44815606096142 -46.436374 0.0029455152403556895 0.000732136034487687 0.0014616565944160756 0.00022875618038577117 211 4 -46.44815606096142 -46.436374 0.0029455152403556895 0.000732136034487687 0.0014616565944160756 0.00022875618038577117
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213 4 -46.444812341467355 -46.434009 0.0027008353668378504 0.0008676631097037251 0.0013911311943882213 0.0001548295668262646 213 4 -46.444812341467355 -46.434009 0.0027008353668378504 0.0008676631097037251 0.0013911311943882213 0.0001548295668262646
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219 4 -46.42603852445733 -46.418078 0.0019901311143328826 0.0010489725029140364 0.002028412186908765 0.00024818606981195294 219 4 -46.42603852445733 -46.418078 0.0019901311143328826 0.0010489725029140364 0.002028412186908765 0.00024818606981195294
220 4 -46.45342317163229 -46.440513 0.003227542908071257 0.000699582774028304 0.0011581899671470135 0.00013785245574136795 220 4 -46.45342317163229 -46.440513 0.003227542908071257 0.000699582774028304 0.0011581899671470135 0.00013785245574136795
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224 4 -46.4253139863831 -46.416525 0.0021972465957755816 0.0005574124182504876 0.0007573664898845208 5.999083861873666e-05 224 4 -46.4253139863831 -46.416525 0.0021972465957755816 0.0005574124182504876 0.0007573664898845208 5.999083861873666e-05
225 4 -46.45383418843945 -46.440293 0.003385297109863572 0.0006952778751381578 0.0007725386721711737 1.8967909999488117e-05 225 4 -46.45383418843945 -46.440293 0.003385297109863572 0.0006952778751381578 0.0007725386721711737 1.8967909999488117e-05
226 4 -46.452767753034315 -46.43839 0.003594438258579302 0.0005074067464233224 0.0005612022808221648 1.704849812569185e-05 226 4 -46.452767753034315 -46.43839 0.003594438258579302 0.0005074067464233224 0.0005612022808221648 1.704849812569185e-05
227 4 -46.45371472617557 -46.438916 0.0036996815438925523 0.000692790688854515 0.0016508785539826967 0.00021608411997793903 227 4 -46.45371472617557 -46.438916 0.0036996815438925523 0.000692790688854515 0.0016508785539826967 0.00021608411997793903
# 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 -278.73944827182044 -279.068761 0.013721363674148298 2.2846096911570597 1.7563531607236627 0.047510251776355254 228 24 -278.73944827182044 -279.068761 0.013721363674148298 2.2846096911570597 1.7563531607236627 0.047510251776355254
229 24 -279.90147922322734 -279.784296 0.004882634301139888 0.9481136392930263 0.9057668890923312 0.024091448973877924 229 24 -279.90147922322734 -279.784296 0.004882634301139888 0.9481136392930263 0.9057668890923312 0.024091448973877924
230 24 -279.9930345912758 -279.901657 0.0038073996364905347 0.27939758200367026 0.0015659463592345684 0.011278221466361756 230 24 -279.9930345912758 -279.901657 0.0038073996364905347 0.27939758200367026 0.0015659463592345684 0.011278221466361756
231 24 -279.6325452311573 -279.584238 0.0020128012982188657 1.5733816363458615 1.0355722476061242 0.05514579536015577 231 24 -279.6325452311573 -279.584238 0.0020128012982188657 1.5733816363458615 1.0355722476061242 0.05514579536015577
232 24 -279.9014816701533 -279.784283 0.0048832779230541705 0.9481032695688142 0.905639618850677 0.024120424889619088 232 24 -279.9014816701533 -279.784283 0.0048832779230541705 0.9481032695688142 0.905639618850677 0.024120424889619088
233 24 -279.18080125631803 -279.302158 0.005056530986749408 2.3891188193288575 1.77196513720784 0.06278114714261203 233 24 -279.18080125631803 -279.302158 0.005056530986749408 2.3891188193288575 1.77196513720784 0.06278114714261203
234 24 -279.5890685984147 -279.55564 0.0013928582672804168 1.9510647738232192 1.4056265063522388 0.05372915479948966 234 24 -279.5890685984147 -279.55564 0.0013928582672804168 1.9510647738232192 1.4056265063522388 0.05372915479948966
235 24 -279.01008912733016 -279.246939 0.009868744694576511 1.5761033544943104 0.48139641510505654 0.08186316519233622 235 24 -279.01008912733016 -279.246939 0.009868744694576511 1.5761033544943104 0.48139641510505654 0.08186316519233622
236 24 -279.18080522959644 -279.302157 0.005056323766815751 2.3891166465548808 1.7719533466996242 0.06278160885068647 236 24 -279.18080522959644 -279.302157 0.005056323766815751 2.3891166465548808 1.7719533466996242 0.06278160885068647
237 24 -279.01023755603654 -279.246935 0.009862393498477692 1.5752856709650185 0.4809484797522494 0.08192552357942388 237 24 -279.01023755603654 -279.246935 0.009862393498477692 1.5752856709650185 0.4809484797522494 0.08192552357942388
238 24 -279.99300017317995 -279.896025 0.004040632215830915 0.28072677210496966 0.010605498385271668 0.011260869378791255 238 24 -279.99300017317995 -279.896025 0.004040632215830915 0.28072677210496966 0.010605498385271668 0.011260869378791255
239 24 -279.63280515501236 -279.584237 0.002023673125516249 1.5722786766185741 1.035836120943849 0.05511223623089907 239 24 -279.63280515501236 -279.584237 0.002023673125516249 1.5722786766185741 1.035836120943849 0.05511223623089907
240 24 -278.8607500863531 -279.124427 0.010986538068621599 2.3852747091997477 1.8095458871694858 0.06238817030829455 240 24 -278.8607500863531 -279.124427 0.010986538068621599 2.3852747091997477 1.8095458871694858 0.06238817030829455
241 24 -279.2919059229884 -279.379366 0.0036441698754832905 1.7789672422507643 0.898269270570913 0.07654340631587231 241 24 -279.2919059229884 -279.379366 0.0036441698754832905 1.7789672422507643 0.898269270570913 0.07654340631587231
242 24 -279.2918490705539 -279.37937 0.003646705393587505 1.7789303191191013 0.8980813549985325 0.07655044254164445 242 24 -279.2918490705539 -279.37937 0.003646705393587505 1.7789303191191013 0.8980813549985325 0.07655044254164445
243 24 -278.8607478367063 -279.124427 0.010986631803904837 2.3852742600329093 1.8095233743624317 0.06238403374931721 243 24 -278.8607478367063 -279.124427 0.010986631803904837 2.3852742600329093 1.8095233743624317 0.06238403374931721
244 24 -279.9930345913129 -279.901657 0.003807399638037149 0.27939758015658067 0.001570374477632644 0.011277602714059773 244 24 -279.9930345913129 -279.901657 0.003807399638037149 0.27939758015658067 0.001570374477632644 0.011277602714059773
245 24 -279.90611393836326 -279.79264 0.004728080765135682 0.836354712900708 0.8392614851641887 0.024245211678251458 245 24 -279.90611393836326 -279.79264 0.004728080765135682 0.836354712900708 0.8392614851641887 0.024245211678251458
246 24 -279.9930001731427 -279.896025 0.004040632214279564 0.2807267739641402 0.010602432928342438 0.011261322988840713 246 24 -279.9930001731427 -279.896025 0.004040632214279564 0.2807267739641402 0.010602432928342438 0.011261322988840713
247 24 -278.8969699407075 -279.206496 0.012896919137188453 1.3891331834738885 0.005326518562813801 0.06646589315246748 247 24 -278.8969699407075 -279.206496 0.012896919137188453 1.3891331834738885 0.005326518562813801 0.06646589315246748
248 24 -279.5890730357339 -279.55564 0.0013930431555806422 1.9510568877400711 1.4056318995939159 0.05372827821187584 248 24 -279.5890730357339 -279.55564 0.0013930431555806422 1.9510568877400711 1.4056318995939159 0.05372827821187584
249 24 -279.9061247429432 -279.79264 0.004728530955965482 0.8363685572769975 0.8392625707893806 0.024247523317632077 249 24 -279.9061247429432 -279.79264 0.004728530955965482 0.8363685572769975 0.8392625707893806 0.024247523317632077
# 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 -345.1450219396953 -345.175835 0.0010271020101564924 2.7173195074780327 1.0573953217004513 0.13920386041467495 250 30 -345.1450219396953 -345.175835 0.0010271020101564924 2.7173195074780327 1.0573953217004513 0.13920386041467495
251 30 -346.82221854132086 -346.361714 0.015350151377361954 1.6322373503770184 1.2202849393785045 0.10106308021677496 251 30 -346.82221854132086 -346.361714 0.015350151377361954 1.6322373503770184 1.2202849393785045 0.10106308021677496
252 30 -346.3071027400959 -345.795524 0.01705262466986331 2.436246618202913 2.112860875265572 0.11715934076856284 252 30 -346.3071027400959 -345.795524 0.01705262466986331 2.436246618202913 2.112860875265572 0.11715934076856284
253 30 -344.88601371122866 -345.164602 0.009286276292378185 3.3147787724293583 1.765832198707454 0.15759677540367284 253 30 -344.88601371122866 -345.164602 0.009286276292378185 3.3147787724293583 1.765832198707454 0.15759677540367284
254 30 -346.96761300231185 -346.593523 0.012469666743728187 1.3282251233983224 0.011488671289579136 0.08673365020316644 254 30 -346.96761300231185 -346.593523 0.012469666743728187 1.3282251233983224 0.011488671289579136 0.08673365020316644
255 30 -346.7947214870761 -346.396186 0.01328451623587057 1.7437079294093 0.9954683928312341 0.09785709742482186 255 30 -346.7947214870761 -346.396186 0.01328451623587057 1.7437079294093 0.9954683928312341 0.09785709742482186
256 30 -345.0963508966114 -345.319406 0.007435170112953907 3.755126519990866 1.7720408520962492 0.1804899161302362 256 30 -345.0963508966114 -345.319406 0.007435170112953907 3.755126519990866 1.7720408520962492 0.1804899161302362
257 30 -345.64880336582445 -345.594794 0.0018003121941490008 3.42996018385971 1.516014156909493 0.16692725214664084 257 30 -345.64880336582445 -345.594794 0.0018003121941490008 3.42996018385971 1.516014156909493 0.16692725214664084
258 30 -346.2857188805582 -345.98566 0.010001962685273232 2.7076655953473225 1.4062522652198646 0.1355673483841415 258 30 -346.2857188805582 -345.98566 0.010001962685273232 2.7076655953473225 1.4062522652198646 0.1355673483841415
259 30 -345.7073698241329 -345.383994 0.01077919413776461 2.4642377772598603 0.9635743079908264 0.1337791267641083 259 30 -345.7073698241329 -345.383994 0.01077919413776461 2.4642377772598603 0.9635743079908264 0.1337791267641083
260 30 -346.9672413338778 -346.582564 0.012822577795926311 1.3289966117336707 0.012674058702720292 0.0867365474845806 260 30 -346.9672413338778 -346.582564 0.012822577795926311 1.3289966117336707 0.012674058702720292 0.0867365474845806
261 30 -345.3320821499836 -345.452139 0.0040018950005465586 4.5160383518298755 2.7877194059915715 0.1519621200977504 261 30 -345.3320821499836 -345.452139 0.0040018950005465586 4.5160383518298755 2.7877194059915715 0.1519621200977504
262 30 -346.96761982857083 -346.593523 0.012469894285694257 1.3282094350501483 0.011488340001932391 0.08673288205968384 262 30 -346.96761982857083 -346.593523 0.012469894285694257 1.3282094350501483 0.011488340001932391 0.08673288205968384
263 30 -345.59470131234593 -345.281949 0.010425077078197849 2.924115015541178 1.8731426858085318 0.1300207771880375 263 30 -345.59470131234593 -345.281949 0.010425077078197849 2.924115015541178 1.8731426858085318 0.1300207771880375
264 30 -346.15834588329494 -345.928661 0.007656162776498832 3.4276959770982756 2.1008744724980595 0.13299941709979857 264 30 -346.15834588329494 -345.928661 0.007656162776498832 3.4276959770982756 2.1008744724980595 0.13299941709979857
265 30 -344.685246768044 -345.111657 0.014213674398532324 4.88043658721099 3.3580683192526024 0.15177997055779333 265 30 -344.685246768044 -345.111657 0.014213674398532324 4.88043658721099 3.3580683192526024 0.15177997055779333
266 30 -346.8149415997987 -346.367123 0.014927286659957417 1.7009938758695795 1.3357971308825305 0.10138601918568967 266 30 -346.8149415997987 -346.367123 0.014927286659957417 1.7009938758695795 1.3357971308825305 0.10138601918568967
267 30 -346.96719129594294 -346.582565 0.012820876531431697 1.3289846847582696 0.012547437347920888 0.08673752915220448 267 30 -346.96719129594294 -346.582565 0.012820876531431697 1.3289846847582696 0.012547437347920888 0.08673752915220448
268 30 -344.5298815827533 -344.91356 0.012789280574889973 4.31011066323244 3.4418344030629946 0.12938520101271506 268 30 -344.5298815827533 -344.91356 0.012789280574889973 4.31011066323244 3.4418344030629946 0.12938520101271506
269 30 -346.34821931566773 -345.836703 0.017050543855591134 2.1780960159077907 1.6087691475914125 0.11778998161949639 269 30 -346.34821931566773 -345.836703 0.017050543855591134 2.1780960159077907 1.6087691475914125 0.11778998161949639
270 30 -344.9148119223592 -344.984307 0.0023165025880264997 3.519866142246885 2.542628781803588 0.1220549419973706 270 30 -344.9148119223592 -344.984307 0.0023165025880264997 3.519866142246885 2.542628781803588 0.1220549419973706
271 30 -346.7854625214081 -346.393931 0.013051050713602307 1.941977326961302 1.211680725041048 0.09899560111463401 271 30 -346.7854625214081 -346.393931 0.013051050713602307 1.941977326961302 1.211680725041048 0.09899560111463401
# 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 -1104.7443800795224 -1105.601723 0.008573429204775494 31.159376947569868 31.398538862958276 0.5823254413511029 272 100 -1104.7443800795224 -1105.601723 0.008573429204775494 31.159376947569868 31.398538862958276 0.5823254413511029
273 100 -1098.9963439731737 -1099.673012 0.006766680268262917 34.32632724332885 32.03167217885341 0.6352150938568727 273 100 -1098.9963439731737 -1099.673012 0.006766680268262917 34.32632724332885 32.03167217885341 0.6352150938568727
274 100 -1123.7499008422426 -1121.31506 0.02434840842242693 23.69893263009542 20.81076453205443 0.4839981406399411 274 100 -1123.7499008422426 -1121.31506 0.02434840842242693 23.69893263009542 20.81076453205443 0.4839981406399411
# 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 -279.9930004571069 -279.911828 0.0033821857127875887 0.28072704266720405 0.00275309353273731 0.011629152390357713 275 24 -279.9930004571069 -279.911828 0.0033821857127875887 0.28072704266720405 0.00275309353273731 0.011629152390357713
276 48 -551.094451666753 -555.359452 0.08885417360931314 6.531048692965548 0.003020630397781231 0.19462148194034798 276 48 -551.094451666753 -555.359452 0.08885417360931314 6.531048692965548 0.003020630397781231 0.19462148194034798
277 40 -458.20934175157083 -459.216162 0.025170506210729117 5.604002002531927 5.046136400330455 0.10969248717759596 277 40 -458.20934175157083 -459.216162 0.025170506210729117 5.604002002531927 5.046136400330455 0.10969248717759596
278 40 -459.8569274411883 -461.144076 0.032178713970292 2.6878486122325453 0.005582740008275506 0.08164260537779199 278 40 -459.8569274411883 -461.144076 0.032178713970292 2.6878486122325453 0.005582740008275506 0.08164260537779199
279 24 -279.89627101617936 -279.635146 0.010880209007472294 1.2363350587229696 1.2887998367287297 0.008642248364245689 279 24 -279.89627101617936 -279.635146 0.010880209007472294 1.2363350587229696 1.2887998367287297 0.008642248364245689
280 30 -346.9676134039052 -346.592525 0.012502946796839371 1.328224335489514 0.008446203407448815 0.08667751970868803 280 30 -346.9676134039052 -346.592525 0.012502946796839371 1.328224335489514 0.008446203407448815 0.08667751970868803
281 30 -345.88769684670996 -345.744506 0.004773028223665202 3.99162821319171 3.1249613669778387 0.08608541837647739 281 30 -345.88769684670996 -345.744506 0.004773028223665202 3.99162821319171 3.1249613669778387 0.08608541837647739
# 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 -66.46730818338463 -66.990732 0.06542797707692039 4.99503466174385e-15 0 8.273908178961046e-16 282 8 -66.46730818338463 -66.990732 0.06542797707692039 4.99503466174385e-15 0 8.273908178961046e-16
283 8 -72.67688677666449 -72.957807 0.03511502791693921 1.5952859743994366e-14 0 2.8685821079621476e-15 283 8 -72.67688677666449 -72.957807 0.03511502791693921 1.5952859743994366e-14 0 2.8685821079621476e-15
284 8 -94.20689134855107 -94.145745 0.007643293568882825 1.3699545624194125e-14 0 2.0715140448388314e-15 284 8 -94.20689134855107 -94.145745 0.007643293568882825 1.3699545624194125e-14 0 2.0715140448388314e-15
285 8 -94.4395993083997 -94.554682 0.01438533645003659 4.783609281725174e-15 0 7.331864199064891e-16 285 8 -94.4395993083997 -94.554682 0.01438533645003659 4.783609281725174e-15 0 7.331864199064891e-16
286 8 -79.39843480965341 -79.438363 0.004991023793323279 1.1517372764031744e-14 0 1.9371078815074347e-15 286 8 -79.39843480965341 -79.438363 0.004991023793323279 1.1517372764031744e-14 0 1.9371078815074347e-15
287 8 -69.38881648994025 -69.627817 0.0298750637574674 4.228527515166007e-15 0 7.199825226752073e-16 287 8 -69.38881648994025 -69.627817 0.0298750637574674 4.228527515166007e-15 0 7.199825226752073e-16
288 8 -83.05446756254884 -82.604907 0.056195070318604934 5.411276290935111e-15 0 8.13874430812452e-16 288 8 -83.05446756254884 -82.604907 0.056195070318604934 5.411276290935111e-15 0 8.13874430812452e-16
289 8 14.369139622412748 14.89048 0.06516754719840656 5.1574669193095587e-14 0 7.706671672352838e-15 289 8 14.369139622412748 14.89048 0.06516754719840656 5.1574669193095587e-14 0 7.706671672352838e-15
290 8 -94.13370639184647 -94.367599 0.029236576019190608 1.683119833106461e-14 0 2.567167354946541e-15 290 8 -94.13370639184647 -94.367599 0.029236576019190608 1.683119833106461e-14 0 2.567167354946541e-15
291 8 -89.38604870597554 -89.248227 0.0172277132469425 4.977199781020389e-15 0 7.390644809109522e-16 291 8 -89.38604870597554 -89.248227 0.0172277132469425 4.977199781020389e-15 0 7.390644809109522e-16
292 8 -87.49613315273847 -87.211997 0.035517019092308644 9.952338837325736e-15 0 1.3165105579767318e-15 292 8 -87.49613315273847 -87.211997 0.035517019092308644 9.952338837325736e-15 0 1.3165105579767318e-15
293 8 -93.42132542875626 -93.66897 0.030955571405467452 2.856251799759416e-15 0 4.64225666650563e-16 293 8 -93.42132542875626 -93.66897 0.030955571405467452 2.856251799759416e-15 0 4.64225666650563e-16
294 8 -8.052202006140242 -7.989166 0.00787950076753019 8.174634396251603e-14 0 1.24047342674125e-14 294 8 -8.052202006140242 -7.989166 0.00787950076753019 8.174634396251603e-14 0 1.24047342674125e-14
295 8 -85.37693467463156 -84.982834 0.049262584328944925 2.8313110534957646e-15 0 5.157911135237706e-16 295 8 -85.37693467463156 -84.982834 0.049262584328944925 2.8313110534957646e-15 0 5.157911135237706e-16
296 8 -92.3731660069405 -92.536373 0.020400874132437963 2.10000290511939e-14 0 3.3685438697676298e-15 296 8 -92.3731660069405 -92.536373 0.020400874132437963 2.10000290511939e-14 0 3.3685438697676298e-15
297 8 -26.57148800903564 -26.77612 0.025578998870544822 4.634989536512459e-14 0 7.019268379542389e-15 297 8 -26.57148800903564 -26.77612 0.025578998870544822 4.634989536512459e-14 0 7.019268379542389e-15
298 8 -77.90862143822166 -77.544107 0.045564304777707676 8.230827327469146e-15 0 1.11719805860148e-15 298 8 -77.90862143822166 -77.544107 0.045564304777707676 8.230827327469146e-15 0 1.11719805860148e-15
299 8 -80.55559421523256 -80.114217 0.05517215190407043 8.779457448722367e-15 0 1.1159331560669135e-15 299 8 -80.55559421523256 -80.114217 0.05517215190407043 8.779457448722367e-15 0 1.1159331560669135e-15
300 8 -41.834807369433626 -42.143041 0.038529203820796276 2.922898525526559e-14 0 4.818527239180944e-15 300 8 -41.834807369433626 -42.143041 0.038529203820796276 2.922898525526559e-14 0 4.818527239180944e-15
301 8 -91.02064653125733 -91.040671 0.002503058592834506 4.6028526522736476e-15 0 7.778789186859333e-16 301 8 -91.02064653125733 -91.040671 0.002503058592834506 4.6028526522736476e-15 0 7.778789186859333e-16
302 8 -84.76860696166544 -84.499231 0.03367199520818076 3.49763114084807e-14 0 6.588805022411659e-15 302 8 -84.76860696166544 -84.499231 0.03367199520818076 3.49763114084807e-14 0 6.588805022411659e-15
303 8 -60.71230661032912 -61.825173 0.13910829870885966 1.530720137730772e-14 0 2.761896614189574e-15 303 8 -60.71230661032912 -61.825173 0.13910829870885966 1.530720137730772e-14 0 2.761896614189574e-15
304 8 -91.58119532861612 -91.156873 0.053040291077014246 3.2622415413251937e-15 0 5.122674564631927e-16 304 8 -91.58119532861612 -91.156873 0.053040291077014246 3.2622415413251937e-15 0 5.122674564631927e-16
305 8 -54.28632783805454 -54.658744 0.04655202024318239 9.354138791509743e-14 0 1.6318068863355815e-14 305 8 -54.28632783805454 -54.658744 0.04655202024318239 9.354138791509743e-14 0 1.6318068863355815e-14
306 8 -72.29250987603558 -72.277255 0.0019068595044480219 2.2054578681329044e-15 0 3.9045734238444635e-16 306 8 -72.29250987603558 -72.277255 0.0019068595044480219 2.2054578681329044e-15 0 3.9045734238444635e-16
307 8 -75.14362522461471 -74.923334 0.027536403076839022 3.701535352368937e-15 0 6.225037123506564e-16 307 8 -75.14362522461471 -74.923334 0.027536403076839022 3.701535352368937e-15 0 6.225037123506564e-16
308 8 -64.41770166542021 -64.798066 0.04754554182247439 1.1277642648437778e-14 0 1.8028113724088968e-15 308 8 -64.41770166542021 -64.798066 0.04754554182247439 1.1277642648437778e-14 0 1.8028113724088968e-15
309 8 -93.30049446378375 -93.048342 0.031519057972968056 7.681702714531972e-15 0 1.3818667731539263e-15 309 8 -93.30049446378375 -93.048342 0.031519057972968056 7.681702714531972e-15 0 1.3818667731539263e-15
310 8 -63.56337379391148 -64.38702 0.10295577576106574 4.650514188810416e-15 0 7.119955666712308e-16 310 8 -63.56337379391148 -64.38702 0.10295577576106574 4.650514188810416e-15 0 7.119955666712308e-16
311 8 -88.81213088911828 -88.352871 0.057407486139785746 1.0602241395926366e-14 0 1.834397795700641e-15 311 8 -88.81213088911828 -88.352871 0.057407486139785746 1.0602241395926366e-14 0 1.834397795700641e-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 -16.3892152416096 -16.763625 0.18720487919519968 1.0914154436343227e-15 0 3.5388358909926865e-16 312 2 -16.3892152416096 -16.763625 0.18720487919519968 1.0914154436343227e-15 0 3.5388358909926865e-16
313 2 16.19624648530409 16.314145 0.05894925734795464 1.173445821789704e-13 0 4.6233271840575206e-14 313 2 16.19624648530409 16.314145 0.05894925734795464 1.173445821789704e-13 0 4.6233271840575206e-14
314 2 -21.242304450409645 -21.209071 0.016616725204821492 3.585227660155614e-15 0 1.3207030506352358e-15 314 2 -21.242304450409645 -21.209071 0.016616725204821492 3.585227660155614e-15 0 1.3207030506352358e-15
315 2 -15.805603050124574 -15.780524 0.012539525062287282 2.124997331316811e-14 0 8.053381457077494e-15 315 2 -15.805603050124574 -15.780524 0.012539525062287282 2.124997331316811e-14 0 8.053381457077494e-15
316 2 -19.055415660702145 -19.002205 0.02660533035107271 6.0759336543043874e-15 0 2.014708381453664e-15 316 2 -19.055415660702145 -19.002205 0.02660533035107271 6.0759336543043874e-15 0 2.014708381453664e-15
317 2 -22.674158244740266 -22.620568 0.026795122370133484 1.1014496902801007e-15 0 3.642919299551295e-16 317 2 -22.674158244740266 -22.620568 0.026795122370133484 1.1014496902801007e-15 0 3.642919299551295e-16
318 2 4.042473604766646 4.096885 0.027205697616677238 1.9902433980058767e-14 0 6.92732908073405e-15 318 2 4.042473604766646 4.096885 0.027205697616677238 1.9902433980058767e-14 0 6.92732908073405e-15
319 2 56.21038668042891 56.26276 0.026186659785544464 2.330055887092146e-13 0 7.460626360632925e-14 319 2 56.21038668042891 56.26276 0.026186659785544464 2.330055887092146e-13 0 7.460626360632925e-14
320 2 -22.55810416908498 -22.585113 0.013504415457509467 3.0904185144113253e-15 0 1.1287267417022424e-15 320 2 -22.55810416908498 -22.585113 0.013504415457509467 3.0904185144113253e-15 0 1.1287267417022424e-15
321 2 -21.7599764107913 -21.795501 0.01776229460435097 1.2337969962857226e-15 0 3.885780586188048e-16 321 2 -21.7599764107913 -21.795501 0.01776229460435097 1.2337969962857226e-15 0 3.885780586188048e-16
322 2 33.30762744801588 33.110078 0.09877472400793863 3.266445464915648e-14 0 1.196323133149472e-14 322 2 33.30762744801588 33.110078 0.09877472400793863 3.266445464915648e-14 0 1.196323133149472e-14
323 2 -20.821568981956375 -20.885998 0.03221450902181289 1.5242840565028428e-15 0 5.181040781584064e-16 323 2 -20.821568981956375 -20.885998 0.03221450902181289 1.5242840565028428e-15 0 5.181040781584064e-16
324 2 -23.552386060429054 -23.601336 0.024474969785472922 1.3371099358483885e-15 0 4.861878767058644e-16 324 2 -23.552386060429054 -23.601336 0.024474969785472922 1.3371099358483885e-15 0 4.861878767058644e-16
325 2 -23.171474216335454 -23.207313 0.017919391832272424 1.137777477464038e-15 0 3.4230199656986815e-16 325 2 -23.171474216335454 -23.207313 0.017919391832272424 1.137777477464038e-15 0 3.4230199656986815e-16
326 2 -19.781756814356513 -19.898089 0.05816609282174312 4.6546920595778824e-15 0 1.886222659545448e-15 326 2 -19.781756814356513 -19.898089 0.05816609282174312 4.6546920595778824e-15 0 1.886222659545448e-15
327 2 -23.450283635840197 -23.405474 0.02240481792009774 9.704285623149953e-16 0 2.4864369822334237e-16 327 2 -23.450283635840197 -23.405474 0.02240481792009774 9.704285623149953e-16 0 2.4864369822334237e-16
328 2 -4.653024677012454 -4.781324 0.06414966149377266 5.862363434730624e-15 0 2.0874505827587577e-15 328 2 -4.653024677012454 -4.781324 0.06414966149377266 5.862363434730624e-15 0 2.0874505827587577e-15
329 2 -18.675358792981537 -18.864936 0.09478860350923135 8.772694031921661e-16 0 3.191891195797325e-16 329 2 -18.675358792981537 -18.864936 0.09478860350923135 8.772694031921661e-16 0 3.191891195797325e-16
330 2 -17.534418109269176 -17.813086 0.13933394536541144 9.231597913640693e-16 0 3.307539427529112e-16 330 2 -17.534418109269176 -17.813086 0.13933394536541144 9.231597913640693e-16 0 3.307539427529112e-16
331 2 -11.04838015128553 -11.197201 0.074410424357235 7.148644112374603e-15 0 2.1024848528838902e-15 331 2 -11.04838015128553 -11.197201 0.074410424357235 7.148644112374603e-15 0 2.1024848528838902e-15
332 2 -23.684909655784992 -23.696705 0.005897672107504803 1.1541863724315294e-15 0 3.7007434154171886e-16 332 2 -23.684909655784992 -23.696705 0.005897672107504803 1.1541863724315294e-15 0 3.7007434154171886e-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 -19.133479224563946 -19.075994 0.014371306140986029 6.826739107542361e-15 0 1.496343558319661e-15 333 4 -19.133479224563946 -19.075994 0.014371306140986029 6.826739107542361e-15 0 1.496343558319661e-15
334 4 -35.26070620882045 -34.873619 0.09677180220511339 1.160828264504475e-15 0 2.6311779722602385e-16 334 4 -35.26070620882045 -34.873619 0.09677180220511339 1.160828264504475e-15 0 2.6311779722602385e-16
335 4 -43.93366452519817 -43.950003 0.00408461870045862 1.4096280136020593e-15 0 3.30320261883917e-16 335 4 -43.93366452519817 -43.950003 0.00408461870045862 1.4096280136020593e-15 0 3.30320261883917e-16
336 4 -41.036904813057575 -40.991909 0.01124895326439379 4.635916537527408e-15 0 1.16208402854238e-15 336 4 -41.036904813057575 -40.991909 0.01124895326439379 4.635916537527408e-15 0 1.16208402854238e-15
337 4 -43.42242783004628 -43.453929 0.007875292488430219 2.3180935053065633e-14 0 6.67345043655236e-15 337 4 -43.42242783004628 -43.453929 0.007875292488430219 2.3180935053065633e-14 0 6.67345043655236e-15
338 4 -42.6738078081144 -42.686077 0.0030672979714001514 1.3611779986936563e-15 0 2.9569807250921326e-16 338 4 -42.6738078081144 -42.686077 0.0030672979714001514 1.3611779986936563e-15 0 2.9569807250921326e-16
339 4 -33.588538118360724 -33.224653 0.09097127959018003 5.518847641566371e-16 0 1.082756569588857e-16 339 4 -33.588538118360724 -33.224653 0.09097127959018003 5.518847641566371e-16 0 1.082756569588857e-16
340 4 -27.011636581354555 -26.862709 0.03723189533863902 4.70436898786898e-15 0 9.857137632111491e-16 340 4 -27.011636581354555 -26.862709 0.03723189533863902 4.70436898786898e-15 0 9.857137632111491e-16
341 4 -25.590091470966968 -25.519883 0.017552117741741924 1.130986492708506e-15 0 2.856511323775142e-16 341 4 -25.590091470966968 -25.519883 0.017552117741741924 1.130986492708506e-15 0 2.856511323775142e-16
342 4 3.4418818005448313 3.463071 0.0052972998637921265 1.9899840382671654e-14 0 4.603297678298114e-15 342 4 3.4418818005448313 3.463071 0.0052972998637921265 1.9899840382671654e-14 0 4.603297678298114e-15
343 4 -31.907218212756142 -31.59595 0.07781705318903587 1.3234700975501595e-15 0 3.293083398562639e-16 343 4 -31.907218212756142 -31.59595 0.07781705318903587 1.3234700975501595e-15 0 3.293083398562639e-16
344 4 -45.06026255265113 -45.100466 0.010050861837216374 2.919646616711383e-15 0 6.914582488239601e-16 344 4 -45.06026255265113 -45.100466 0.010050861837216374 2.919646616711383e-15 0 6.914582488239601e-16
345 4 -46.03951745154122 -46.052258 0.0031851371146949248 1.1193147801545848e-15 0 2.6309972718981573e-16 345 4 -46.03951745154122 -46.052258 0.0031851371146949248 1.1193147801545848e-15 0 2.6309972718981573e-16
346 4 -30.24296845260136 -30.001189 0.060444863150340034 7.064926245034658e-16 0 1.5944999950020153e-16 346 4 -30.24296845260136 -30.001189 0.060444863150340034 7.064926245034658e-16 0 1.5944999950020153e-16
347 4 -22.95808404422531 -22.8504 0.02692101105632716 5.437085264345896e-16 0 1.2598429244281562e-16 347 4 -22.95808404422531 -22.8504 0.02692101105632716 5.437085264345896e-16 0 1.2598429244281562e-16
348 4 -9.12980646179386 -9.164691 0.008721134551534782 1.523379765970025e-14 0 3.5449074231586053e-15 348 4 -9.12980646179386 -9.164691 0.008721134551534782 1.523379765970025e-14 0 3.5449074231586053e-15
349 4 -24.21762173701387 -24.150343 0.016819684253468026 4.2549906208422197e-16 0 7.777343583962686e-17 349 4 -24.21762173701387 -24.150343 0.016819684253468026 4.2549906208422197e-16 0 7.777343583962686e-17
350 4 -46.447572433321874 -46.426795 0.0051943583304687735 1.723920676012659e-15 0 4.706883031483736e-16 350 4 -46.447572433321874 -46.426795 0.0051943583304687735 1.723920676012659e-15 0 4.706883031483736e-16
351 4 -28.620710205803768 -28.451145 0.04239130145094183 5.5425292592552055e-15 0 1.5819955299460158e-15 351 4 -28.620710205803768 -28.451145 0.04239130145094183 5.5425292592552055e-15 0 1.5819955299460158e-15
352 4 40.31514224418573 40.341566 0.006605938953567758 4.8281769263871373e-14 0 9.961761651490169e-15 352 4 40.31514224418573 40.341566 0.006605938953567758 4.8281769263871373e-14 0 9.961761651490169e-15
353 4 19.5120051209587 19.617912 0.02647671976032484 4.841735199518895e-14 0 1.1033397101170717e-14 353 4 19.5120051209587 19.617912 0.02647671976032484 4.841735199518895e-14 0 1.1033397101170717e-14
354 4 -27.063172316161314 -26.954384 0.027197079040328198 1.2255793734759726e-15 0 2.795796002115954e-16 354 4 -27.063172316161314 -26.954384 0.027197079040328198 1.2255793734759726e-15 0 2.795796002115954e-16
355 4 -46.36817163420157 -46.323696 0.011118908550393769 3.349394815419411e-15 0 8.662052556710856e-16 355 4 -46.36817163420157 -46.323696 0.011118908550393769 3.349394815419411e-15 0 8.662052556710856e-16
356 4 -45.87280132105037 -45.828947 0.010963580262592032 1.3893911369761706e-15 0 2.723515857283587e-16 356 4 -45.87280132105037 -45.828947 0.010963580262592032 1.3893911369761706e-15 0 2.723515857283587e-16
357 4 -38.47137850859525 -38.16029 0.07777212714881188 3.373832020143023e-15 0 7.929131888110655e-16 357 4 -38.47137850859525 -38.16029 0.07777212714881188 3.373832020143023e-15 0 7.929131888110655e-16
358 4 -33.067647343769835 -32.919741 0.03697658594245823 1.702490142868649e-14 0 4.757190012287064e-15 358 4 -33.067647343769835 -32.919741 0.03697658594245823 1.702490142868649e-14 0 4.757190012287064e-15
359 4 -41.345129542746605 -41.272675 0.018113635686651364 7.698716676911266e-15 0 2.185584431895852e-15 359 4 -41.345129542746605 -41.272675 0.018113635686651364 7.698716676911266e-15 0 2.185584431895852e-15
360 4 -39.95828655599284 -39.753322 0.051241138998211255 7.845705937569456e-16 0 2.0193623907474627e-16 360 4 -39.95828655599284 -39.753322 0.051241138998211255 7.845705937569456e-16 0 2.0193623907474627e-16
361 4 -37.661968987638765 -37.547435 0.028633496909691303 3.873442428527344e-15 0 9.32630708772031e-16 361 4 -37.661968987638765 -37.547435 0.028633496909691303 3.873442428527344e-15 0 9.32630708772031e-16
362 4 -36.89708070433085 -36.52595 0.09278267608271129 1.5087220775411117e-15 0 3.701466216865512e-16 362 4 -36.89708070433085 -36.52595 0.09278267608271129 1.5087220775411117e-15 0 3.701466216865512e-16
363 4 -45.03333641831445 -45.016087 0.004312354578612343 1.937613905884688e-15 0 4.039014493232666e-16 363 4 -45.03333641831445 -45.016087 0.004312354578612343 1.937613905884688e-15 0 4.039014493232666e-16

36
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
View File

@ -1,20 +1,20 @@
**************** Begin of Error Analysis for the Training Data Set **************** **************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force | 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_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_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 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_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 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_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 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 Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 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_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_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 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 All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set **************** **************** End of Error Analysis for the Training Data Set ****************

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.1
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set **************** **************** Begin of Training Data Set ****************
--------------------------------------------------------------- ---------------------------------------------------------------
data file | number of configurations | number of atoms data file | number of configurations | number of atoms
=============================================================== ---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576 Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486 Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432 Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301 Configuration: # 301
**************** End of Error Calculation **************** **************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set **************** **************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force | 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_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_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 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_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 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_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 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 Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 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_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_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 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 All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set **************** **************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:01 Total wall time: 0:00:01

38
examples/PACKAGES/pod/Ta/log.30Nov22.fitpod.g++.4
View File

@ -50,7 +50,7 @@ fitting weight for stress: 0
**************** Begin of Training Data Set **************** **************** Begin of Training Data Set ****************
--------------------------------------------------------------- ---------------------------------------------------------------
data file | number of configurations | number of atoms data file | number of configurations | number of atoms
=============================================================== ---------------------------------------------------------------
Displaced_A15.xyz | 9 | 576 Displaced_A15.xyz | 9 | 576
Displaced_BCC.xyz | 9 | 486 Displaced_BCC.xyz | 9 | 486
Displaced_FCC.xyz | 9 | 432 Displaced_FCC.xyz | 9 | 432
@ -91,24 +91,24 @@ Configuration: # 201
Configuration: # 301 Configuration: # 301
**************** End of Error Calculation **************** **************** End of Error Calculation ****************
**************** Begin of Error Analysis for the Training Data Set **************** **************** Begin of Error Analysis for the Training Data Set ****************
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force | 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_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_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 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_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 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_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 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 Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 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_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_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 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 All files 363 4224 0.012915 0.025804 0.122413 0.259832
---------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set **************** **************** End of Error Analysis for the Training Data Set ****************
Total wall time: 0:00:00 Total wall time: 0:00:00

38
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.1
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81 0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803178 -15691.292 10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803178 -14982.943 20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838222 0 -11.803177 -13854.289 30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.83575 0 -11.803177 -12377.385 40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832815 0 -11.803177 -10642.841 50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86307 -11.829579 0 -11.803177 -8751.3479 60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69197 -11.826223 0 -11.803177 -6804.808 70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.00241 -11.822928 0 -11.803177 -4898.2688 80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15527 -11.819869 0 -11.803177 -3113.7145 90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34992 -11.817201 0 -11.803177 -1516.1852 100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 2.33037 on 1 procs for 100 steps with 128 atoms Loop time of 2.21891 on 1 procs for 100 steps with 128 atoms
Performance: 1.854 ns/day, 12.947 hours/ns, 42.912 timesteps/s, 5.493 katom-step/s Performance: 1.947 ns/day, 12.327 hours/ns, 45.067 timesteps/s, 5.769 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 99.95 Pair | 2.2179 | 2.2179 | 2.2179 | 0.0 | 99.95
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00039757 | 0.00039757 | 0.00039757 | 0.0 | 0.02 Comm | 0.00038894 | 0.00038894 | 0.00038894 | 0.0 | 0.02
Output | 0.00023376 | 0.00023376 | 0.00023376 | 0.0 | 0.01 Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.01
Modify | 0.00017018 | 0.00017018 | 0.00017018 | 0.0 | 0.01 Modify | 0.00016188 | 0.00016188 | 0.00016188 | 0.0 | 0.01
Other | | 0.0003112 | | | 0.01 Other | | 0.0002651 | | | 0.01
Nlocal: 128 ave 128 max 128 min Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0 Histogram: 1 0 0 0 0 0 0 0 0 0

36
examples/PACKAGES/pod/Ta/log.30Nov22.pod.g++.4
View File

@ -99,31 +99,31 @@ Neighbor list info ...
bin: standard bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
Step Temp E_pair E_mol TotEng Press Step Temp E_pair E_mol TotEng Press
0 300 -11.841653 0 -11.803178 -15932.81 0 300 -11.841652 0 -11.803177 -15932.736
10 296.91627 -11.841257 0 -11.803178 -15691.292 10 296.91627 -11.841257 0 -11.803177 -15691.219
20 287.83193 -11.840092 0 -11.803178 -14982.943 20 287.83193 -11.840092 0 -11.803177 -14982.869
30 273.2481 -11.838222 0 -11.803177 -13854.289 30 273.2481 -11.838221 0 -11.803177 -13854.215
40 253.97579 -11.83575 0 -11.803177 -12377.385 40 253.97579 -11.835749 0 -11.803177 -12377.312
50 231.08941 -11.832815 0 -11.803177 -10642.841 50 231.08941 -11.832814 0 -11.803177 -10642.767
60 205.86307 -11.829579 0 -11.803177 -8751.3479 60 205.86306 -11.829579 0 -11.803177 -8751.2744
70 179.69197 -11.826223 0 -11.803177 -6804.808 70 179.69196 -11.826222 0 -11.803177 -6804.7346
80 154.00241 -11.822928 0 -11.803177 -4898.2688 80 154.0024 -11.822927 0 -11.803177 -4898.1954
90 130.15527 -11.819869 0 -11.803177 -3113.7145 90 130.15526 -11.819869 0 -11.803176 -3113.6412
100 109.34992 -11.817201 0 -11.803177 -1516.1852 100 109.34991 -11.8172 0 -11.803176 -1516.1119
Loop time of 0.615992 on 4 procs for 100 steps with 128 atoms Loop time of 0.593779 on 4 procs for 100 steps with 128 atoms
Performance: 7.013 ns/day, 3.422 hours/ns, 162.340 timesteps/s, 20.779 katom-step/s Performance: 7.275 ns/day, 3.299 hours/ns, 168.413 timesteps/s, 21.557 katom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.59266 | 0.5987 | 0.60449 | 0.6 | 97.19 Pair | 0.57816 | 0.58286 | 0.58797 | 0.5 | 98.16
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.010733 | 0.016433 | 0.022459 | 3.7 | 2.67 Comm | 0.0049949 | 0.010104 | 0.01481 | 3.5 | 1.70
Output | 0.00020418 | 0.00021619 | 0.00025121 | 0.0 | 0.04 Output | 0.00018367 | 0.00020879 | 0.00024911 | 0.0 | 0.04
Modify | 9.9553e-05 | 0.00010738 | 0.0001217 | 0.0 | 0.02 Modify | 9.0609e-05 | 0.00010382 | 0.00012125 | 0.0 | 0.02
Other | | 0.000532 | | | 0.09 Other | | 0.0005076 | | | 0.09
Nlocal: 32 ave 32 max 32 min Nlocal: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0

121
src/ML-POD/fitpod_command.cpp
View File

@ -453,20 +453,21 @@ void FitPOD::get_data(datastruct &data, std::vector<std::string> species)
size_t maxname = 9; size_t maxname = 9;
for (auto fname : data.data_files) maxname = MAX(maxname,fname.size()); for (auto fname : data.data_files) maxname = MAX(maxname,fname.size());
maxname -= data.data_path.size()+1; maxname -= data.data_path.size()+1;
const std::string sepline(maxname+46, '-');
if (comm->me == 0) if (comm->me == 0)
utils::logmesg(lmp, "{:-<{}}\n {:^{}} | number of configurations | number of atoms\n{:=<{}}\n", utils::logmesg(lmp, "{}\n {:^{}} | number of configurations | number of atoms\n{}\n",
"", maxname+46, "data file", maxname, "", maxname+46); sepline, "data file", maxname, sepline);
int i = 0; int i = 0;
for (auto fname : data.data_files) { for (auto fname : data.data_files) {
std::string filename = fname.substr(data.data_path.size()+1); std::string filename = fname.substr(data.data_path.size()+1);
data.filenames.push_back(filename); data.filenames.push_back(filename);
if (comm->me == 0) if (comm->me == 0)
utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n", utils::logmesg(lmp, " {:<{}} | {:>10} | {:>8}\n",
filename, maxname, data.num_config[i], data.num_atom_each_file[i]); filename, maxname, data.num_config[i], data.num_atom_each_file[i]);
++i; ++i;
} }
if (comm->me == 0) { if (comm->me == 0) {
utils::logmesg(lmp, "{:-<{}}\n", "", maxname+46); utils::logmesg(lmp, "{}\n", sepline);
utils::logmesg(lmp, "number of files: {}\n", data.data_files.size()); utils::logmesg(lmp, "number of files: {}\n", data.data_files.size());
utils::logmesg(lmp, "number of configurations in all files: {}\n", data.num_config_sum); utils::logmesg(lmp, "number of configurations in all files: {}\n", data.num_config_sum);
utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum); utils::logmesg(lmp, "number of atoms in all files: {}\n", data.num_atom_sum);
@ -1316,54 +1317,46 @@ double FitPOD::energyforce_calculation(double *force, double *coeff, datastruct
void FitPOD::print_analysis(datastruct data, double *outarray, double *errors) void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
{ {
std::string s = "All files";
int nfiles = data.data_files.size(); // number of files int nfiles = data.data_files.size(); // number of files
int lm = s.size(); int lm = 10;
for (int i = 0; i < nfiles; i++) for (int i = 0; i < nfiles; i++)
lm = MAX(lm, (int) data.filenames[i].size()); lm = MAX(lm, (int) data.filenames[i].size());
lm = lm + 2; lm = lm + 2;
std::string filename_errors = (data.training ? "training_errors" : "test_errors"); std::string filename_errors = fmt::format("{}_{}_errors.pod", podptr->pod.filenametag, data.training ? "training" : "test");
std::string filename_analysis = (data.training ? "training_analysis" : "test_analysis"); std::string filename_analysis = fmt::format("{}_{}_analysis.pod", podptr->pod.filenametag, data.training ? "training" : "test");
filename_errors = podptr->pod.filenametag + "_" + filename_errors + ".pod";
filename_analysis = podptr->pod.filenametag + "_" + filename_analysis + ".pod";
FILE *fp_errors = nullptr; FILE *fp_errors = nullptr;
FILE *fp_analysis = nullptr; FILE *fp_analysis = nullptr;
fp_errors = fopen(filename_errors.c_str(), "w"); fp_errors = fopen(filename_errors.c_str(), "w");
fp_analysis = fopen(filename_analysis.c_str(), "w"); fp_analysis = fopen(filename_analysis.c_str(), "w");
std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************"; std::string mystr = fmt::format("**************** Begin of Error Analysis for the {} Data Set ****************\n",
std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************"; data.training ? "Training" : "Test");
std::string mystr = (data.training) ? sa : sb;
utils::logmesg(lmp, "{}\n", mystr); utils::logmesg(lmp, mystr);
fmt::print(fp_errors, mystr + "\n"); fmt::print(fp_errors, mystr);
sa = "----------------------------------------------------------------------------------------\n"; std::string sa(lm+80,'-');
sb = " File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |\n"; sa += '\n';
std::string sb = fmt::format(" {:^{}} | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force\n",
utils::logmesg(lmp, "{}", sa); "File", lm);
utils::logmesg(lmp, "{}", sb); utils::logmesg(lmp, sa + sb + sa);
utils::logmesg(lmp, "{}", sa); fmt::print(fp_errors, sa + sb + sa);
fmt::print(fp_errors, sa);
fmt::print(fp_errors, sb);
fmt::print(fp_errors, sa);
int ci=0, m=8, nc=0, nf=0; int ci=0, m=8, nc=0, nf=0;
for (int file = 0; file < nfiles; file++) { for (int file = 0; file < nfiles; file++) {
fmt::print(fp_analysis, "# {}\n", data.filenames[file]); fmt::print(fp_analysis, "# {}\n", data.filenames[file]);
sb = "| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |\n"; fmt::print(fp_analysis, " config # atoms energy DFT energy energy error "
fmt::print(fp_analysis, sb); " force DFT force force error\n");
int nforceall = 0; int nforceall = 0;
int nconfigs = data.num_config[file]; int nconfigs = data.num_config[file];
nc += nconfigs; nc += nconfigs;
for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
fmt::print(fp_analysis, " "); fmt::print(fp_analysis, "{:6} {:8} ", outarray[m*ci], outarray[1 + m*ci]);
for(int count = 0; count < m; count ++) for(int count = 2; count < m; count ++)
fmt::print(fp_analysis, "{} ", outarray[count + m*ci]); fmt::print(fp_analysis, "{:<15.10} ", outarray[count + m*ci]);
fmt::print(fp_analysis, "\n"); fmt::print(fp_analysis, "\n");
nforceall += 3*data.num_atom[ci]; nforceall += 3*data.num_atom[ci];
@ -1372,63 +1365,25 @@ void FitPOD::print_analysis(datastruct data, double *outarray, double *errors)
nf += nforceall; nf += nforceall;
int q = file+1; int q = file+1;
std::string s = data.filenames[file]; auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
s = s + std::string(lm-s.size(), ' '); data.filenames[file], lm, nconfigs, nforceall/3,
std::string s1 = std::to_string(nconfigs); errors[0 + 4*q], errors[1 + 4*q], errors[2 + 4*q], errors[3 + 4*q]);
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' '); utils::logmesg(lmp, s);
s = s + " " + s1; fmt::print(fp_errors, s);
s1 = std::to_string(nforceall/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3 + 4*q]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
fmt::print(fp_errors, "{}", s);
} }
utils::logmesg(lmp, sa);
fmt::print(fp_errors, sa);
utils::logmesg(lmp, "{}", sa); auto s = fmt::format("{:<{}} {:>10} {:>11} {:<10.6f} {:<10.6f} {:<10.6f} {:<10.6f}\n",
fmt::print(fp_errors, "{}", sa); "All files", lm, nc, nf/3, errors[0], errors[1], errors[2], errors[3]);
utils::logmesg(lmp, s + sa);
fmt::print(fp_errors, "{}", s + sa);
s = s + std::string(MAX(lm - (int) s.size(),1), ' '); mystr = fmt::format("**************** End of Error Analysis for the {} Data Set ****************\n",
std::string s1 = std::to_string(nc); data.training ? "Training" : "Test");
s1 = s1 + std::string(MAX(6- (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(nf/3);
s1 = s1 + std::string(MAX(7 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[0]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[1]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[2]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1;
s1 = std::to_string(errors[3]);
s1 = s1 + std::string(MAX(10 - (int) s1.size(),1), ' ');
s = s + " " + s1 + "\n";
utils::logmesg(lmp, "{}", s);
utils::logmesg(lmp, "{}", sa);
fmt::print(fp_errors, "{}", s);
fmt::print(fp_errors, "{}", sa);
sa = "**************** End of Error Analysis for the Training Data Set ****************"; utils::logmesg(lmp, mystr);
sb = "**************** End of Error Analysis for the Test Data Set ****************"; fmt::print(fp_errors, mystr);
mystr = (data.training) ? sa : sb;
utils::logmesg(lmp, "{}\n", mystr);
fmt::print(fp_errors, "{}\n", mystr);
fclose(fp_errors); fclose(fp_errors);
fclose(fp_analysis); fclose(fp_analysis);

106
src/ML-POD/pair_pod.cpp
View File

@ -78,7 +78,7 @@ PairPOD::~PairPOD()
void PairPOD::compute(int eflag, int vflag) void PairPOD::compute(int eflag, int vflag)
{ {
ev_init(eflag,vflag); ev_init(eflag, vflag);
// we must enforce using F dot r, since we have no energy or stress tally calls. // we must enforce using F dot r, since we have no energy or stress tally calls.
vflag_fdotr = 1; vflag_fdotr = 1;
@ -86,7 +86,7 @@ void PairPOD::compute(int eflag, int vflag)
if (peratom_warn && (vflag_atom || eflag_atom)) { if (peratom_warn && (vflag_atom || eflag_atom)) {
peratom_warn = false; peratom_warn = false;
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR, "Pair style mlpod does not support per-atom energies or stresses"); error->warning(FLERR, "Pair style pod does not support per-atom energies or stresses");
} }
double **x = atom->x; double **x = atom->x;
@ -122,8 +122,8 @@ void PairPOD::compute(int eflag, int vflag)
// compute global POD descriptors for atom i // compute global POD descriptors for atom i
podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, typeai, idxi, ti,
typeai, idxi, ti, tj, 1, nij); tj, 1, nij);
} }
int nd22 = podptr->pod.nd22; int nd22 = podptr->pod.nd22;
@ -135,11 +135,11 @@ void PairPOD::compute(int eflag, int vflag)
int nd = podptr->pod.nd; int nd = podptr->pod.nd;
bigint natom = atom->natoms; bigint natom = atom->natoms;
for (int j=nd1234; j<(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j++) for (int j = nd1234; j < (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j++)
newpodcoeff[j] = podcoeff[j]/(natom); newpodcoeff[j] = podcoeff[j] / (natom);
for (int j=(nd1234+nd22+nd23+nd24+nd33+nd34+nd44); j<nd; j++) for (int j = (nd1234 + nd22 + nd23 + nd24 + nd33 + nd34 + nd44); j < nd; j++)
newpodcoeff[j] = podcoeff[j]/(natom*natom); newpodcoeff[j] = podcoeff[j] / (natom * natom);
// compute energy and effective coefficients // compute energy and effective coefficients
eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff); eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, gdall, newpodcoeff);
@ -153,12 +153,11 @@ void PairPOD::compute(int eflag, int vflag)
// compute atomic force for atom i // compute atomic force for atom i
podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, typeai, idxi, ai, aj, ti, tj,
typeai, idxi, ai, aj, ti, tj, 1, nij); 1, nij);
} }
if (vflag_fdotr) virial_fdotr_compute(); if (vflag_fdotr) virial_fdotr_compute();
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -167,7 +166,7 @@ void PairPOD::compute(int eflag, int vflag)
void PairPOD::settings(int narg, char ** /* arg */) void PairPOD::settings(int narg, char ** /* arg */)
{ {
if (narg > 0) error->all(FLERR,"Pair style mlpod accepts no arguments"); if (narg > 0) error->all(FLERR, "Pair style pod accepts no arguments");
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -176,21 +175,20 @@ void PairPOD::settings(int narg, char ** /* arg */)
void PairPOD::coeff(int narg, char **arg) void PairPOD::coeff(int narg, char **arg)
{ {
int n = atom->ntypes; const int np1 = atom->ntypes + 1;
memory->destroy(setflag); memory->destroy(setflag);
memory->destroy(cutsq); memory->destroy(cutsq);
memory->create(setflag,n+1,n+1,"pair:setflag"); memory->create(setflag, np1, np1, "pair:setflag");
memory->create(cutsq,n+1,n+1,"pair:cutsq"); memory->create(cutsq, np1, np1, "pair:cutsq");
delete[] map; delete[] map;
map = new int[n+1]; map = new int[np1];
allocated = 1; allocated = 1;
if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients"); if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
map_element2type(narg - 4, arg + 4);
map_element2type(narg-4,arg+4); std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
std::string pod_file = std::string(arg[2]); // pod input file
std::string coeff_file = std::string(arg[3]); // coefficient input file
delete podptr; delete podptr;
podptr = new MLPOD(lmp, pod_file, coeff_file); podptr = new MLPOD(lmp, pod_file, coeff_file);
@ -212,9 +210,8 @@ void PairPOD::coeff(int narg, char **arg)
podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd); podptr->podArrayCopy(newpodcoeff, podptr->pod.coeff, podptr->pod.nd);
} }
for (int ii = 0; ii < n+1; ii++) for (int ii = 0; ii < np1; ii++)
for (int jj = 0; jj < n+1; jj++) for (int jj = 0; jj < np1; jj++) cutsq[ii][jj] = podptr->pod.rcut * podptr->pod.rcut;
cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -223,7 +220,7 @@ void PairPOD::coeff(int narg, char **arg)
void PairPOD::init_style() void PairPOD::init_style()
{ {
if (force->newton_pair == 0) error->all(FLERR,"Pair style mlpod requires newton pair on"); if (force->newton_pair == 0) error->all(FLERR, "Pair style pod requires newton pair on");
// need a full neighbor list // need a full neighbor list
@ -239,7 +236,7 @@ void PairPOD::init_style()
double PairPOD::init_one(int i, int j) double PairPOD::init_one(int i, int j)
{ {
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set");
return podptr->pod.rcut; return podptr->pod.rcut;
} }
@ -268,13 +265,13 @@ void PairPOD::free_tempmemory()
void PairPOD::allocate_tempmemory() void PairPOD::allocate_tempmemory()
{ {
memory->create(rij, dim*nijmax, "pair:rij"); memory->create(rij, dim * nijmax, "pair:rij");
memory->create(idxi, nijmax, "pair:idxi"); memory->create(idxi, nijmax, "pair:idxi");
memory->create(ai, nijmax, "pair:ai"); memory->create(ai, nijmax, "pair:ai");
memory->create(aj, nijmax, "pair:aj"); memory->create(aj, nijmax, "pair:aj");
memory->create(ti, nijmax, "pair:ti"); memory->create(ti, nijmax, "pair:ti");
memory->create(tj, nijmax, "pair:tj"); memory->create(tj, nijmax, "pair:tj");
memory->create(numneighsum, nablockmax+1, "pair:numneighsum"); memory->create(numneighsum, nablockmax + 1, "pair:numneighsum");
memory->create(typeai, nablockmax, "pair:typeai"); memory->create(typeai, nablockmax, "pair:typeai");
memory->create(tmpmem, szd, "pair:tmpmem"); memory->create(tmpmem, szd, "pair:tmpmem");
} }
@ -287,43 +284,48 @@ void PairPOD::estimate_tempmemory()
int ns2 = podptr->pod.ns2; int ns2 = podptr->pod.ns2;
int ns3 = podptr->pod.ns3; int ns3 = podptr->pod.ns3;
szd = dim*nijmax+ (1+dim)*nijmax*MAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7; szd = dim * nijmax + (1 + dim) * nijmax * MAX(nrbf2 + ns2, nrbf3 + ns3) + (nabf3 + 1) * 7;
int szsnap = 0; int szsnap = 0;
if (podptr->sna.twojmax>0) { if (podptr->sna.twojmax > 0) {
szsnap += nijmax*dim; szsnap += nijmax * dim;
szsnap += MAX(2*podptr->sna.idxu_max*nijmax, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*nablockmax); // (Ur, Ui) and (Zr, Zi) szsnap += MAX(2 * podptr->sna.idxu_max * nijmax,
szsnap += 2*podptr->sna.idxu_max*dim*nijmax; // dUr, dUi 2 * podptr->sna.idxz_max * podptr->sna.ndoubles *
szsnap += MAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*nijmax, 2*podptr->sna.idxu_max*podptr->sna.nelements*nablockmax); // dblist and (Utotr, Utoti) nablockmax); // (Ur, Ui) and (Zr, Zi)
szsnap += 2 * podptr->sna.idxu_max * dim * nijmax; // dUr, dUi
szsnap += MAX(podptr->sna.idxb_max * podptr->sna.ntriples * dim * nijmax,
2 * podptr->sna.idxu_max * podptr->sna.nelements *
nablockmax); // dblist and (Utotr, Utoti)
} }
szd = MAX(szsnap, szd); szd = MAX(szsnap, szd);
szd = nablockmax*(podptr->pod.nd1234) + szd; szd = nablockmax * (podptr->pod.nd1234) + szd;
} }
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, int gi) void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map,
int *numneigh, int gi)
{ {
double rcutsq = podptr->pod.rcut*podptr->pod.rcut; double rcutsq = podptr->pod.rcut * podptr->pod.rcut;
nij = 0; nij = 0;
int itype = map[atomtypes[gi]]+1; int itype = map[atomtypes[gi]] + 1;
int m = numneigh[gi]; int m = numneigh[gi];
typeai[0] = itype; typeai[0] = itype;
for (int l=0; l<m ; l++) { // loop over each atom around atom i for (int l = 0; l < m; l++) { // loop over each atom around atom i
int gj = firstneigh[gi][l]; // atom j int gj = firstneigh[gi][l]; // atom j
double delx = x[gj][0] - x[gi][0]; // xj - xi double delx = x[gj][0] - x[gi][0]; // xj - xi
double dely = x[gj][1] - x[gi][1]; // xj - xi double dely = x[gj][1] - x[gi][1]; // xj - xi
double delz = x[gj][2] - x[gi][2]; // xj - xi double delz = x[gj][2] - x[gi][2]; // xj - xi
double rsq = delx*delx + dely*dely + delz*delz; double rsq = delx * delx + dely * dely + delz * delz;
if (rsq < rcutsq && rsq > 1e-20) { if (rsq < rcutsq && rsq > 1e-20) {
rij[nij*3 + 0] = delx; rij[nij * 3 + 0] = delx;
rij[nij*3 + 1] = dely; rij[nij * 3 + 1] = dely;
rij[nij*3 + 2] = delz; rij[nij * 3 + 2] = delz;
idxi[nij] = 0; idxi[nij] = 0;
ai[nij] = gi; ai[nij] = gi;
aj[nij] = gj; aj[nij] = gj;
ti[nij] = itype; ti[nij] = itype;
tj[nij] = map[atomtypes[gj]]+1; tj[nij] = map[atomtypes[gj]] + 1;
nij++; nij++;
} }
} }