PySCF extension implementing CAS-AC0

Virtual International Seminar on Theoretical Advancements

gammcor code

GMTKN test sets in python

User manual and example notebooks for the pytket quantum computing toolkit

an automatic reaction network generator for reactive molecular dynamics simulation

Thermal and photochemical reaction path optimization and discovery

Tool to calculate the root mean square deviation between molecular structures

n2p2 - A Neural Network Potential Package

Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations

An open-source Python package for creating fast and accurate interatomic potentials.

Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)

Semiempirical Extended Tight-Binding Program Package