Contains the training scripts, trained CACE potentials, and MD input files.
The syntax of the training scripts are up-to-date with the CACE repository [https://github.com/BingqingCheng/cace]
The older version of the training scripts for CACE V0 is in the legacy branch. The trained potentials have the same format. It is only the way how the input files are parsed is changed.
- The water data set is from from [https://github.com/BingqingCheng/ab-initio-thermodynamics-of-water]
- MD17-ethanol is from [http://www.sgdml.org/#datasets]
- BPA is from [https://github.com/davkovacs/BOTNet-datasets]
- The HEA25 data set is from [https://archive.materialscloud.org/record/2023.57]