density-functional-theory topic

Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.

ncfrey

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

ncfrey

NWChem: Open Source High-Performance Computational Chemistry

nwchemgit

DFTB+ general package for performing fast atomistic simulations

dftbplus

Density-functional toolkit

JuliaMolSim

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embar...

abinit

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

zerothi

QUICK: A GPU-enabled ab intio quantum chemistry software package

merzlab

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

fspiga

Domain specific library for electronic structure calculations

electronic-structure