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chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

chmpy

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

clew

The OpenCL Extension Wrangler Library

cpp-d4

C++ port of DFT-D4

crystalexplorer

Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more

crystalexplorer-scripts

Useful scripts in conjunction with CrystalExplorer

hsqc

haskell ab-initio quantum chemistry

hstools

Spherical harmonic shape descriptors for molecular isosurfaces

libecpint

A C++ library for the efficient evaluation of integrals over effective core potentials.

occ

Open Computational Chemistry in C++

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

python-dftd3

Python wrapper around fortran dftd3 library

qcpy

Automation of quantum chemistry programs via python

quickhull

C++ implementation of the 3D QuickHull algorithm using Eigen

sbf

Simple binary format, designed to be a small dependency enabling quick ‘cross-platform’ transport between C, C++ and Fortran

sbf-cpp

SBF for c++

scnlib

scanf for modern C++

shtns-feedstock

A conda-smithy repository for shtns.

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

steinhardt_f90

Fortran port of legendre polynomial, spherical harmonics, wigner3j and steinhardt parameters

tblite

Light-weight tight-binding framework