Releases: usnistgov/alignn
Releases · usnistgov/alignn
v2024.8.30
- matplotlib agg conflict fix
v2024.8.27
- Added MPtraj/mpf models using the 1.5 mil dataset as well as new dft_3d based models
v2024.5.27
- New default ALIGNN-FF model added
v2024.4.20
- Added LMDB feature
- Added distributed data parallel
- New notebooks added
v2024.4.10
- Added InterMat CBM/VBM models
v2024.3.24
- Add environment.yml file for conda based GitHub actions
v2024.3.4
v2024.1.14
v2023.08.01
- 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
v2023.07.10
- Moved ALIGNN-FF models to figshare to reduce GitHub repo size.