Stars
Python application for creating energy profile diagrams as '.svg' files. Extra analysis for catalytic cycle diagrams.
Tinker: Software Tools for Molecular Design
Github Actions for publishing Sphinx HTML output to github pages
Template for a simple team project
Lecture notes for Introduction to Scientific Python training course.
Program aimed at the calculation of population analysis and aromaticity indicators from different Hilbert space partitions.
Tools for calculating MCD spectra with OpenMolcas
AI4Green is an Electronic Laboratory Notebook which combines data storage and sharing while promoting green and sustainable chemistry.
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
Some tutorial-style examples for validating machine-learned interatomic potentials
LCPQ / QUESTDB_website
Forked from mveril/QUESTDB_websiteWeb application to explore the QUEST database
Vim Plugin to write Columbus Occupation Table to a text file.
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
CREST - A program for the automated exploration of low-energy molecular chemical space.
Extensible periodic table for python
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Scripts for using pymol together with quantum chemistry programs
Python tools for automating routine tasks encountered when running quantum chemistry computations.
A massively-parallel, block-sparse tensor framework written in C++
A Framework for Database Accelerated Quantum Chemistry