This library tackles the construction and efficient execution of computational chemistry workflows
☆53Feb 1, 2024Updated 2 years ago
Alternatives and similar repositories for qmflows
Users that are interested in qmflows are comparing it to the libraries listed below
Sorting:
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 8 years ago
- Python Library for Automating Molecular Simulations☆88Updated this week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated last year
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- Statistical models to predict new materials☆14May 9, 2023Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 9 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆37Feb 10, 2026Updated 2 weeks ago
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated 3 weeks ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆80Aug 8, 2023Updated 2 years ago
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated last month
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Aug 28, 2019Updated 6 years ago
- Molecular and crystal electromagnetic properties☆24May 5, 2025Updated 9 months ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- Multipurpose ab initio MD program.☆12Jan 1, 2026Updated 2 months ago
- Personal collection of scripts to handle FHI-aims calculations.☆11May 26, 2024Updated last year
- DMRG and DMRGSCF☆15Mar 8, 2024Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆181Feb 18, 2026Updated last week