- Added multiple ALIGNN-FF and Catalyst specific pretrained models - Added options to save best and last models - Updated restart model path option - Added line graph on fly option
2023.07.10
- Moved ALIGNN-FF models to figshare to reduce GitHub repo size.
2023.07.01
- Add ALIGNN-FD and Mlearn models - Add option for direct stress in atomwiese - Add phonopy based phonons - Use fmult option as default
2023.06.20
- Update ALIGNN-FF wt0.1 name because '.' was causing importing issue