An electronic structure package based on either plane wave basis or numerical atomic orbitals.

A one-step script to convert GTH pseudopotential to ".upf" format using CP2K's ATOM module.

Convert script and some already prepared ORB file

Ab initio tight binding simuation package

Deep neural networks for density functional theory Hamiltonian.

Build neural networks for machine learning force fields with JAX

Pure C++ implementation of Lebedev numerical quadrature scheme to integrate functions around the unit sphere. Uses only the standard library, and is available as header-only or regular library.

Repository for PseudopotentialLibrary.org website and database

Enpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)

🍲 好的，今天我们来做菜！OK, Let's Cook!

NequIP is a code for building E(3)-equivariant interatomic potentials

Machine learning for physicists

Correlation consistent Gaussian basis sets for solids

Band structure of bulk 2H-phase MoS2