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lammps/examples/snap
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Stan Gerald Moore dc67f25270 Another tweak 2023-10-16 15:17:46 -06:00
..
C_SNAP_2021.10.15.quadratic.snapcoeff simplify and shorten example, use symlinks, recreate logs 2023-05-30 14:24:32 -04:00
C_SNAP_2021.10.15.quadratic.snapparam simplify and shorten example, use symlinks, recreate logs 2023-05-30 14:24:32 -04:00
He_He_JW2013.table make He table potentials canonical and add UNITS: tag 2020-06-14 10:46:56 -04:00
InP_JCPA2020.snap Renamed InP potential files and create standard log files 2020-06-13 10:47:29 -06:00
InP_JCPA2020.snapcoeff Renamed InP potential files and create standard log files 2020-06-13 10:47:29 -06:00
InP_JCPA2020.snapparam Renamed InP potential files and create standard log files 2020-06-13 10:47:29 -06:00
Mo_Chen_PRM2017.snap Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Mo_Chen_PRM2017.snapcoeff Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Mo_Chen_PRM2017.snapparam Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Ni_Zuo_JPCA2020.quadratic.snapcoeff doc 2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.quadratic.snapparam doc 2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.snapcoeff doc 2021-07-06 14:06:27 +02:00
Ni_Zuo_JPCA2020.snapparam doc 2021-07-06 14:06:27 +02:00
README.md Added more to README and obtain MPI settings from lammps Python module 2022-06-23 11:43:14 -06:00
Ta06A.snap Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Ta06A.snapcoeff Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
Ta06A.snapparam Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
WBe_Wood_PRB2019.snap Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
WBe_Wood_PRB2019.snapcoeff Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
WBe_Wood_PRB2019.snapparam Added W-Be example to example/snap folder 2019-09-18 14:34:20 -06:00
W_2940_2017_2.snap Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
W_2940_2017_2.snapcoeff Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
W_2940_2017_2.snapparam Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
W_2940_2017_2_He_JW2013.snap Removed redundant element list from pair_coeff snap syntax 2018-12-03 20:28:01 -07:00
W_He_JW2013.table make He table potentials canonical and add UNITS: tag 2020-06-14 10:46:56 -04:00
compute_snap_dgrad.py Clean up unnecessary code. 2022-07-01 20:56:11 -06:00
in.C_SNAP simplify and shorten example, use symlinks, recreate logs 2023-05-30 14:24:32 -04:00
in.grid.snap Another tweak 2023-10-16 15:17:46 -06:00
in.grid.tri Another tweak 2023-10-16 15:17:46 -06:00
in.snap.InP.JCPA2020 change input and log files for new example to give consistent results in serial and parallel. 2020-06-16 21:11:34 -04:00
in.snap.Mo_Chen update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
in.snap.Ta06A update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
in.snap.W.2940 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
in.snap.WBe.PRB2019 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
in.snap.compute update variable syntax in several example input scripts 2023-08-22 15:52:47 -06:00
in.snap.compute.quadratic update variable syntax in several example input scripts 2023-08-22 15:52:47 -06:00
in.snap.hybrid.WSNAP.HePair update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
in.snap.scale.Ni_Zuo_JCPA2020 doc 2021-07-06 14:06:27 +02:00
log.03Jul20.snap.compute.g++.1 Added doc page for compute mliap and updated examples 2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.g++.4 Added doc page for compute mliap and updated examples 2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.quadratic.g++.1 Added doc page for compute mliap and updated examples 2020-07-03 13:43:51 -06:00
log.03Jul20.snap.compute.quadratic.g++.4 Added doc page for compute mliap and updated examples 2020-07-03 13:43:51 -06:00
log.15Jun20.snap.InP.JCPA2020.g++.1 change input and log files for new example to give consistent results in serial and parallel. 2020-06-16 21:11:34 -04:00
log.15Jun20.snap.InP.JCPA2020.g++.4 change input and log files for new example to give consistent results in serial and parallel. 2020-06-16 21:11:34 -04:00
log.15Jun20.snap.Mo_Chen.g++.1 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Mo_Chen.g++.4 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Ta06A.g++.1 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.Ta06A.g++.4 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.W.2940.g++.1 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.W.2940.g++.4 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.WBe.PRB2019.g++.1 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.WBe.PRB2019.g++.4 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.hybrid.WSNAP.HePair.g++.1 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun20.snap.hybrid.WSNAP.HePair.g++.4 update SNAP package inputs and reference logs to give consistent results in serial and parallel 2020-06-16 20:59:58 -04:00
log.15Jun22.grid.snap.g++.1 update log files 2022-06-17 13:04:25 -04:00
log.15Jun22.grid.snap.g++.4 update log files 2022-06-17 13:04:25 -04:00
log.15Jun22.grid.tri.g++.1 update log files 2022-06-17 13:04:25 -04:00
log.15Jun22.grid.tri.g++.4 update log files 2022-06-17 13:04:25 -04:00
log.30May23.C_SNAP.g++.1 simplify and shorten example, use symlinks, recreate logs 2023-05-30 14:24:32 -04:00
log.30May23.C_SNAP.g++.4 simplify and shorten example, use symlinks, recreate logs 2023-05-30 14:24:32 -04:00

README.md

This directory contains a variety of tests for the ML-SNAP package. These include:

in.snap.Ta06A # SNAP linear Ta potential in.snap.W.2940 # SNAP linear W potential in.snap.hybrid.WSNAP.HePair # Hybrid overlay pair style for linear SNAP W potential and twobody tables for He-He and W-He in.snap.WBe.PRB2019 # SNAP linear W/Be potential in.snap.InP.JCPA2020 # SNAP linear InP potential using chem keyword (explicit multi-element) in.snap.Mo_Chen # SNAP linear Mo potential in.snap.compute # SNAP compute for training a linear model in.snap.compute.quadratic # SNAP compute for training a quadratic model in.snap.scale.Ni_Zuo_JCPA2020 # SNAP linear Ni potential with thermodynamic integration (fix adapt scale)

compute_snap_dgrad.py # SNAP compute with dgradflag (dBi/dRj) for training a non-linear model