A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

A code to generate atomic structure with symmetry

Performance-portable version of the Athena++ astrophysical AMR-MHD code using Kokkos.

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performanc…

Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

i-PI: a universal force engine

NWChem: Open Source High-Performance Computational Chemistry

Tutorials for the Kokkos C++ Performance Portability Programming Ecosystem

DFTB+ general package for performing fast atomistic simulations

Python package for launching LAMMPS simulations

Builder for molecular systems

Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

Python repository for generating molecular potential files for LAMMPS.

Kolmogorov Arnold Networks