From 6bae15eb8943dd013274cffe4f3b63db1c9a6055 Mon Sep 17 00:00:00 2001
From: alin m elena <alinm.elena@gmail.com>
Date: Fri, 15 Mar 2024 08:39:16 +0000
Subject: [PATCH] updated README to add features

---
 README.md | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

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)