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An example for the simple training of M3GNet formation energy model is added #176

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merged 22 commits into from
Sep 29, 2023
Merged

An example for the simple training of M3GNet formation energy model is added #176

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ccad860
Optimize the Atoms2Graph and fixed the np.meshgrid
kenko911 Aug 29, 2023
bafbc16
put unittests
kenko911 Aug 29, 2023
120a36e
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 29, 2023
9e1a24b
improve the _three_body.py and test_M3GNetCalculator in test_ase.py
kenko911 Aug 29, 2023
1057435
Merge branch 'main' into main
shyuep Aug 29, 2023
a65b926
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 31, 2023
83b8eb8
add cpu() in ase.py and compute.py to enable the GPU usage for MatGL-…
kenko911 Aug 31, 2023
184c0ec
Merge branch 'materialsvirtuallab:main' into main
kenko911 Aug 31, 2023
7db50e7
included the unit-test for hessian test_ase.py to improve the coverag…
kenko911 Sep 1, 2023
5b3ea43
Merge branch 'main' of https://github.com/kenko911/matgl
kenko911 Sep 1, 2023
517ba07
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 3, 2023
8d2e6ef
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 5, 2023
1253ba5
remove reducdant torch.unique for finding the maximum three_body inde…
kenko911 Sep 5, 2023
555a001
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 13, 2023
ca79fab
add united test for trainer.test and description in the example
kenko911 Sep 13, 2023
28b2401
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 18, 2023
e4171d6
add option for PES training without stresses
kenko911 Sep 19, 2023
1e693dd
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 19, 2023
de13b22
merged the changes and fix errors
kenko911 Sep 19, 2023
15427dc
add backward compatibility for data_mean in pes.py
kenko911 Sep 20, 2023
479a4b0
Merge branch 'materialsvirtuallab:main' into main
kenko911 Sep 28, 2023
07e5b04
An Example for the simple training of M3GNet formation energy model i…
kenko911 Sep 28, 2023
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