GNNParametrizedFF
Repository for the models used in the publication 'Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions'
Install / Use
/learn @rinikerlab/GNNParametrizedFFREADME
GNN Parametrized Forcefields
Description
Repository for the models used in the publication 'Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions'.
Multipoles
The model was trained to be used in conjunction with the multipole model which can be found here: Multipole Model
Use
Exemplary use is Shown in the ANA and IPA jupyter notebooks.
Required Packages
- Tensorflow: 2.6.2
- Numpy: 1.19.5
- Graph-Nets: 1.1.0
- Sonnet: 2.0.0
- RDKit: 2021.09.2 (To construct graphs from Smiles)
