JuliaMolSim/DFTK.jl

Quantum chemistry and solid state physics software package

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

Torch-native, batchable, atomistic simulations.

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

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

Differentiable, Hardware Accelerated, Molecular Dynamics

A deep learning package for many-body potential energy representation and molecular dynamics

Public development project of the LAMMPS MD software package

Python module for quantum chemistry