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lammps/examples/snap
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Jonathan Willman 0510ce7372 Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
..
C_SNAP_2021.10.15.quadratic.snapcoeff
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
C_SNAP_2021.10.15.quadratic.snapparam
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
compute_snap_dgrad.py
Clean up unnecessary code.
2022-07-01 20:56:11 -06:00
He_He_JW2013.table
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
in.C_SNAP
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
in.grid.snap
Created two simple examples of compute sna/grid and sna/grid/local
2022-06-15 18:14:27 -06:00
in.grid.tri
Created two simple examples of compute sna/grid and sna/grid/local
2022-06-15 18:14:27 -06:00
in.snap.compute
Reverted in.snap.compute
2022-06-23 11:56:46 -06:00
in.snap.compute.quadratic
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -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.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.scale.Ni_Zuo_JCPA2020
doc
2021-07-06 14:06:27 +02:00
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
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
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.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.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.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.23May23.C_SNAP
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
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
pot_C.mod
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
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
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_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_He_JW2013.table
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
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

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