Evaluate different systems using the neural version of ACE

[emmanuellujan]

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