Skip to content

Commit

Permalink
updated README to add features (stfc#71)
Browse files Browse the repository at this point in the history
* updated README to add features

---------

Co-authored-by: Federica Zanca <93498393+federicazanca@users.noreply.github.com>
Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
  • Loading branch information
3 people authored Mar 15, 2024
1 parent 93fd190 commit 220d7d2
Showing 1 changed file with 25 additions and 0 deletions.
25 changes: 25 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,31 @@

Tools for machine learnt interatomic potentials

## Features in development

- [x] Support for multiple MLIPs
- MACE
- M3GNET
- CHGNET
- [x] Single point calculations
- [ ] Geometry optimisation
- [ ] Molecular Dynamics
- NVE
- NVT (Langevin(Eijnden/Ciccotti flavour) and Nosé-Hoover (Melchionna flavour))
- NPT (Nosé-Hoover (Melchiona flavour))
- [ ] Nudge Elastic Band
- [ ] Phonons
- vibroscopy
- [ ] Training ML potentials
- MACE
- [ ] Fine tunning MLIPs
- MACE
- [ ] Rare events simulations
- PLUMED

The code relies heavily on ASE, unless something else is mentioned.


## Development

1. Install [poetry](https://python-poetry.org/docs/#installation)
Expand Down

0 comments on commit 220d7d2

Please sign in to comment.