Starred repositories
PyNEB is a highly extensible nudged elastic band solver with a focus on applications to nuclear fission pathways and exit points.
optking: A molecular geometry optimization program
Computational materials design, with less code.
Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics
Extracts matrices from Gaussian log files and writes them to a text file.
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
felixplasser / wfoverlap
Forked from sharc-md/sharcThe wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps
Pairwise interaction segment activity coefficients, reference implementation in Python
thermochemical contributions from ORCA calculations
OFFICIAL: AnteChamber PYthon Parser interfacE
CrySPY is a crystal structure prediction tool written in Python.
Python library for optimizing molecular structures and determining chemical reaction pathways.
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
A collection of Nerual Network Models for chemistry
UnitCellSaturator is a Python tool designed to saturate unit cells for transition from plane-wave to molecular quantum chemistry codes.
Tutorials on CP2K calculations
A Framework for Database Accelerated Quantum Chemistry
Framework for scanning molecular electronic potential energy hypersurfaces and parametrizing a vibronic coupling model Hamiltonian (VCHAM) from the results.