New ML energy solvers: Nequip and MLIP-3

issp-center-dev / abICS

ab-Initio Configuration Sampling tool kit (abICS)

https://www.pasums.issp.u-tokyo.ac.jp/abics/en

GNU General Public License v3.0

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Closed yomichi closed 1 day ago

yomichi commented 1 day ago

NequIP and MLIP-3 are newly supported as energy solvers.

Additionally, train.exe_command of input.toml also takes a table with keys train and generate as well as a list like

[train.exe_command]
train = "train.x"
generate = "generate.x"