7 Repositories
Latest Python Libraries
A primitive Python wrapper around the Gromacs tools.
README: GromacsWrapper A primitive Python wrapper around the Gromacs tools. The library is tested with GROMACS 4.6.5, 2018.x, 2019.x, 2020.x, and 2021
140 Dec 28, 2022
MDAnalysis is a Python library to analyze molecular dynamics simulations.
MDAnalysis Repository README [*] MDAnalysis is a Python library for the analysis of computer simulations of many-body systems at the molecular scale,
933 Dec 28, 2022
Powerful, efficient particle trajectory analysis in scientific Python.
freud Overview The freud Python library provides a simple, flexible, powerful set of tools for analyzing trajectories obtained from molecular dynamics
195 Dec 20, 2022
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
LitMatter A template for rapid experimentation and scaling deep learning models on molecular and crystal graphs. How to use Clone this repository and
32 Dec 06, 2022
This package is a python library with tools for the Molecular Simulation - Software Gromos.
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
14 Sep 28, 2022
TorchMD-Net provides state-of-the-art graph neural networks and equivariant transformer neural networks potentials for learning molecular potentials
TorchMD-net TorchMD-Net provides state-of-the-art graph neural networks and equivariant transformer neural networks potentials for learning molecular
104 Jan 03, 2023
UF3: a python library for generating ultra-fast interatomic potentials
Ultra-Fast Force Fields (UF3) S. R. Xie, M. Rupp, and R. G. Hennig, "Ultra-fast interpretable machine-learning potentials", preprint arXiv:2110.00624
24 Nov 13, 2022