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atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

autodock-gpu

AutoDock for GPUs and other accelerators

cl-pf

darknet

Convolutional Neural Networks

emacs.d-backup

emme

fropho

Automated mapping of the potential energy surface using phonopy (currently only with VASP as the DFT engine)

gdis

A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures

gibbs2

Thermodynamics of solids in the quasiharmonic approximation.

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

iraspa-qt

iRASPA for linux and windows

libmsym

molecular point group symmetry lib

moga-nsga3

mydocumentssyn

newlisp

newLISP mirror repository (unofficial)

oneapp

op_for_niti

A small script using order-parameter method to identity B2,B19,B19'and BCO structrue of NiTi

pnmodel

some old scripts using GSF to predict dislocation core width. Refer: PRB 62.3099 (2000)

polyscope

A C++ & Python viewer for 3D data like meshes and point clouds

pyberny

Molecular structure optimizer

pyscf

Python module for quantum chemistry

pyxrd

PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures.

rdkit

The official sources for the RDKit library

senpai

Molecular dynamics simulation software

xconfigure

High-Performance configuration patterns and recipes.