Computational chemistry with free and open source software
☆18Feb 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Oct 7, 2022Updated 3 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 4 months ago
- Pythonic electronic structure theory.☆23Jun 10, 2026Updated last week
- 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
- Tracking citations of atomistic simulation engines☆27Apr 18, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 8 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells☆16May 24, 2019Updated 7 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- ☆15Dec 21, 2021Updated 4 years ago
- MPI parallelization for PySCF☆35Nov 1, 2024Updated last year
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Density Functional Theory with Finite Difference and Lagrange Function Basis Sets☆14Oct 29, 2015Updated 10 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- This is a mirror. Please check our main website on gitlab.☆33Jan 14, 2026Updated 5 months ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 6 years ago
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 8 years ago
- ERKALE -- HF/DFT from Hel☆54Jun 10, 2026Updated last week
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆13Jun 9, 2026Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆34Oct 21, 2024Updated last year
- Analysis of quantum chemical interactions in molecules and solids.☆119Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆60Jun 10, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jun 10, 2026Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆61Apr 24, 2026Updated last month
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Implementation of a machine learned density functional☆38Jun 17, 2024Updated 2 years ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆81Aug 8, 2023Updated 2 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated last year
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆12Oct 13, 2017Updated 8 years ago
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated 2 years ago
- gammcor code☆11Mar 10, 2026Updated 3 months ago
- A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations☆31Jul 11, 2025Updated 11 months ago
- High-Throughput Computational Physics Framework☆13Oct 25, 2017Updated 8 years ago