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9 search results found

NequIP is a code for building E(3)-equivariant interatomic potentials

Openff Toolkit ⭐ 286

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Tensormol ⭐ 190

Tensorflow + Molecules = TensorMol

Moltemplate ⭐ 186

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Tool to build force field input files for molecular simulation

Tinker: Software Tools for Molecular Design

A package for atom-typing as well as applying and disseminating forcefields

UF3: a python library for generating ultra-fast interatomic potentials

Tinker9: Next Generation of Tinker with GPU Support

Build neural networks for machine learning force fields with JAX

Force field for ionic liquids.

Atomistic Software ⭐ 14

Tracking citations of atomistic simulation engines

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

Polarisable force field for ionic liquids

Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.

Molecular_dynamics ⭐ 5

A 3D interactive program for molecular dynamics

Forcefield_template ⭐ 5

A template repo for disseminating force fields with foyer

Python-based library for easy force-field fitting

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