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2cea819e7f
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cosmetic
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2023-06-18 07:24:42 -04:00 |
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73693ca25b
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Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
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2023-06-07 11:48:43 -04:00 |
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a40b87b05c
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rename potential files
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2023-06-03 22:46:33 +08:00 |
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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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2855f18d02
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Delete C_Willman_PRB2022.quadratic.snapparam
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2023-05-23 12:58:34 -04:00 |
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c95dcd7582
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-05-23 12:58:19 -04:00 |
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0510ce7372
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Carbon SNAP potential and example added
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2023-05-23 12:29:25 -04:00 |
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3822e6ff0f
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add potential file that parameterized against with DMC reference data
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2023-05-21 10:29:24 +08:00 |
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af04ecc532
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add potential file
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2023-05-18 21:59:07 +08:00 |
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bf32d219d8
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fix typo
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2023-04-20 08:50:48 -04:00 |
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115c9ee3af
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Add files via upload
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2023-03-21 23:14:18 -04:00 |
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bd9ea586a7
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Delete C_Willman_PRB2022.quadratic.snapcoeff
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2023-03-21 23:13:49 -04:00 |
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6fc17bfa17
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Add files via upload
Coefficient and parameter files for carbon SNAP potential as described in Phys. Rev. B 106, L180101 (2022)
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2023-03-21 22:50:17 -04:00 |
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d88a4a768d
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Style changes
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2023-01-25 14:52:02 -07:00 |
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56cb967991
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enforce consisten eigenvector signs for ML-POD parameter coefficients
This also updates the bundled coeffs file and reference outputs.
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2023-01-05 22:43:53 -05:00 |
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91325d49c5
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update examples and log files for pair style meam/spline
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2022-12-18 11:32:37 -05:00 |
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1cd7011b66
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fix incorrect floating point number (missing "e") in meam/sw/spline potential
this also requires updating the unit test
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2022-12-17 23:02:07 -05:00 |
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7ec27b4c09
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update logs and unit test
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2022-12-01 23:18:41 -05:00 |
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e79ae87957
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Stabilize the linear solve and update Ta examples
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2022-12-01 22:38:09 -05:00 |
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82375f75e4
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Update reference log files
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2022-12-01 15:53:26 -05:00 |
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2738f18889
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Add optional precision to round the coefficients to ensure consistency across platforms
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2022-12-01 13:53:42 -05:00 |
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a346d7c6ca
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truncate coefficient output to 8 digits precision that are reproducible
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2022-12-01 01:12:26 -05:00 |
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bf07ccba77
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Update documentation
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2022-12-01 00:11:21 -05:00 |
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3333bdd5b9
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update data without excess precision
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2022-11-30 21:22:08 -05:00 |
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a52769f783
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update README for potentials
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2022-11-30 19:35:01 -05:00 |
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26ecd2a9b0
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update ML-POD example and include log files
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2022-11-30 19:26:31 -05:00 |
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6966a0726b
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remove redundant files and recreate logs
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2022-11-30 19:17:40 -05:00 |
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38f659f80e
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add metadata tags to potential file for mlpod
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2022-11-28 15:05:20 -05:00 |
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b2cbfee47e
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add unit test for ML-POD package pair style mlpod
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2022-11-28 01:10:46 -05:00 |
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ade6d84bdd
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Revert snap examples
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2022-09-16 17:20:24 -06:00 |
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ec5f5ff057
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Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
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2022-09-16 14:26:27 -04:00 |
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750b6f5193
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update pod
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2022-09-16 10:51:08 -04:00 |
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9e0e0ce310
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add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
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2022-08-18 22:50:03 -04:00 |
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9d500280c9
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more tweaks for extep potential file
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2022-03-22 22:21:23 -04:00 |
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8ef9eae60a
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update potential file parser in pair style extep
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2022-03-22 21:43:26 -04:00 |
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014345a512
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Updated a citation
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2022-03-11 20:55:59 -07:00 |
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922b240678
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Interlayer Potential for TMDs and Metal Surfaces
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2022-02-12 06:05:11 +02:00 |
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ecd51ba4fe
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remove obsolete/redundant files
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2021-12-02 12:20:10 -05:00 |
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8556b71949
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derived class of sw
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2021-11-30 10:14:20 +02:00 |
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597054edf3
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A modification to SW potential
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2021-11-29 16:08:32 +02:00 |
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2cd862e4a2
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Update lebedeva potential file and docs based on email on mailing list
https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
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2021-11-04 15:24:41 -04:00 |
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9063466c03
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move ACKS2 force field file to potentials folder and add LAMMPS-style metadata
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2021-09-21 14:37:37 -04:00 |
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bb3c4797b3
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update some more interlayer potential files
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2021-08-17 21:55:12 -04:00 |
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0906e94207
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small fixes
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2021-08-17 16:13:01 -04:00 |
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4f9941e18d
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support metal2real unit conversion in pair style drip
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2021-08-17 15:05:23 -04:00 |
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95a2041df3
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reformat potential file headers to comply with LAMMPS' conventions
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2021-08-17 10:48:51 -04:00 |
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03f6244fef
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add quip SW potential file and corresponding unit test
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2021-07-20 19:34:06 -04:00 |
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e482502691
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rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
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2021-06-29 11:06:59 -04:00 |
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eda2cd965e
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rename MLIAP package to ML-IAP
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2021-06-29 10:44:32 -04:00 |
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8f60a54656
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update USER-RANN example to run faster and provide reference logs
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2021-06-22 12:27:05 -04:00 |
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