cole-group

Popular repositories Loading

1. FEgrow FEgrowPublic

   An Open-Source Molecular Builder and Free Energy Preparation Workflow

   Jupyter Notebook 144 25

2. presto prestoPublic

   Forked from thomasjamespope/bespokefit_smee

   Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning potential

   Python 25 3

3. QUBEKit QUBEKitPublic

   Forked from qubekit/QUBEKit

   Quantum Mechanical Bespoke Force Field Derivation Toolkit

   Python 15 6

4. nagl-mbis nagl-mbisPublic

   Forked from bismuthadams1/nagl-mbis

   Testing out GCNN for charge prediction

   Python 12 1

5. QUBEKit-legacy QUBEKit-legacyPublic

   Development version of QuBeKit force field derivation software

   Python 5 1

6. QUBE-SOMD-paper QUBE-SOMD-paperPublic

   Jupyter Notebook 4 3