diff --git a/README.md b/README.md index 1202c32f..2e79924d 100644 --- a/README.md +++ b/README.md @@ -9,6 +9,27 @@ Tools for machine learnt interatomic potentials +## Features (this is in development not all things work yet) + +- [x] Supports 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 Bands +- [ ] phonons (via vibroscopy) +- [ ] training ML potentials (MACE only planned) +- [ ] fine tunning MLIPs (MACE only planned) +- [ ] Rare events simulations, via PLUMED + +the code relies heavily on ASE, unless somethign else is mentioned. + + ## Development 1. Install [poetry](https://python-poetry.org/docs/#installation)