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Evaluate different systems using the neural version of ACE #16

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emmanuellujan opened this issue Sep 20, 2022 · 0 comments

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emmanuellujan commented Sep 20, 2022

Files to perform the experiments are located here.

The documentation on how to perform the experiments is analogous to that of this example.

Datasets are locate in this repository, the dropbox folder of the project, and this project from Argonne LCF. I am currently using:

a-Hfo2-300K-NVT-6000.extxyz
HfO2_cpmd_1000.xyz
HfO2_cpmd_train_0_94_11_7700.xyz
HfO2_relax_1000_989.xyz
HfB2-n24-585.exyz
TiO2_7815.xyz
GaN_md_150K_32atom_2000.extxyz

emmanuellujan self-assigned this

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