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Adding more descriptions for using CHGNet pretrained models in Relaxations and Simulations using the M3GNet Universal Potential.ipynb #342

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merged 40 commits into from
Sep 4, 2024
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fc94e79
improve TensorNet model coverage
kenko911 Jun 22, 2024
53357d7
Update pyproject.toml
kenko911 Jun 22, 2024
f65cdba
Improve the unit test for SO(3) equivarance in TensorNet class
kenko911 Jun 22, 2024
93574e0
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Jun 22, 2024
16abc38
improve SO3Net model class coverage and simplify TensorNet implementa…
kenko911 Jun 23, 2024
6aaad51
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jun 23, 2024
2798176
improve the coverage in MLP_norm class
kenko911 Jun 24, 2024
e24bbdd
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Jun 24, 2024
2101bb0
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jun 24, 2024
147d4f5
Better documentation for M3GNet potential training with stresses
kenko911 Jun 25, 2024
e144ae2
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jun 28, 2024
9b17963
Improve the implementation of three-body interactions
kenko911 Jul 3, 2024
dc6ed59
fixed black
kenko911 Jul 3, 2024
59ab134
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jul 5, 2024
522809c
Optimize the speed of _compute_3body class
kenko911 Jul 5, 2024
e290538
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jul 8, 2024
27c728f
type checking is added for scheduler
kenko911 Jul 8, 2024
355ee6b
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jul 14, 2024
3ac4f39
update M3GNet Potential training notebook for the demonstration of ob…
kenko911 Jul 14, 2024
992c17e
Downgrade sympy to avoid crash of SO3 operations
kenko911 Jul 14, 2024
193aaff
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jul 17, 2024
38df100
Smooth l1 loss function is added and united tests are improved
kenko911 Jul 17, 2024
ea64ed9
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Jul 20, 2024
40133c0
merge the method predict_structure and featurize_structure into a fun…
kenko911 Jul 21, 2024
6ebdb57
Merge branch 'materialsvirtuallab:main' into main
kenko911 Jul 28, 2024
c469ef7
remove unnecessary else statement for training magmoms
kenko911 Jul 28, 2024
6a3e736
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 1, 2024
a4de37b
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 7, 2024
bdb5ee0
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 14, 2024
e5764b3
modify so3 operation implementation to make united tests pass due to …
kenko911 Aug 14, 2024
07d9bdd
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Aug 14, 2024
b57f0be
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Aug 14, 2024
ef0ce51
skip test_load_all_models for MacOS pytest now
kenko911 Aug 14, 2024
ae43929
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 16, 2024
c355500
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 4, 2024
7f34ed9
Reference for CHGNet is added
kenko911 Sep 4, 2024
fdae7a1
Update README.md and index.md for including CHGNet
kenko911 Sep 4, 2024
6438649
add more description for using CHGNet pretrained models in Relaxation…
kenko911 Sep 4, 2024
981b9c1
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 4, 2024
984f9fa
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Sep 4, 2024
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Merge branch 'materialsvirtuallab:main' into main
kenko911 authored Sep 4, 2024
commit c3555004fbdcafed15a4f96311fa7d207daadec3

This merge commit was added into this branch cleanly.

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