susilehtola / fosschemistryView external linksLinks
Computational chemistry with free and open source software
☆17Feb 2, 2022Updated 4 years ago
Alternatives and similar repositories for fosschemistry
Users that are interested in fosschemistry are comparing it to the libraries listed below
Sorting:
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Updated this week
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Pythonic electronic structure theory.☆23Updated this week
- Tracking citations of atomistic simulation engines☆27Feb 8, 2026Updated last week
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 10 months ago
- MPI parallelization for PySCF☆34Nov 1, 2024Updated last year
- Non-covalent index plots in molecular systems.☆20Sep 6, 2017Updated 8 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Dec 19, 2023Updated 2 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- gammcor code☆11Sep 25, 2025Updated 4 months ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 4 months ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Parallel implementation of the Effective Fragment Potential Method☆26Sep 18, 2025Updated 4 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- ☆11Mar 13, 2021Updated 4 years ago
- Multi-collinear functional☆10Mar 2, 2025Updated 11 months ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- Dyson equation solvers for Green's function methods☆11Feb 10, 2026Updated last week
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- ☆15Dec 4, 2025Updated 2 months ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 5 months ago
- Course repository for 06-623☆13Mar 31, 2020Updated 5 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 7 months ago
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Jul 11, 2025Updated 7 months ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆29Nov 13, 2019Updated 6 years ago
- Analysis of quantum chemical interactions in molecules and solids.☆114Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆55Feb 5, 2026Updated last week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Oct 21, 2024Updated last year
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆12May 10, 2024Updated last year