sli259

genTOP

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

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

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NO LONGER UPDATED.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