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ase_ani

ANI-1 neural net potential with python interface (ASE)

cp2kdata

cp2k postprocessing tools

data-science-complete-tutorial

For extensive instructor led learning

editmof

gentop

This package converts Schrodinger output file to GROMACS topology with all the force field. It also generates other files to initiate GROMACS simulation

gromax

handson-ml

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in python using Scikit-Learn and TensorFlow.

interface_stability

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdbenchmark

Quickly generate, start and analyze benchmarks for molecular dynamics simulations.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pycdft

pyxtal

A code to generate atomic structure with symmetry

random-forest-regression

A simple implementation of Random Forest Regression in python.

raspa2

NO LONGER UPDATED. Use the official repository.

raspa2-1

Classical molecular simulation code

topological_analysis

Topological analysis for Li local space, site, pathway in crystal structures

xray-scattering-tools

Scripts to analyze data from synchrotron X-ray scattering measurements