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:
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated last year
- Python Library for Automating Molecular Simulations☆88Updated this week
- Statistical models to predict new materials☆14May 9, 2023Updated 2 years ago
- 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
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Aug 13, 2018Updated 7 years ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 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
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Mar 12, 2026Updated last week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Jun 5, 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
- Continuous Integration and Continuous developement for scientific applications☆11May 19, 2020Updated 5 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆38Updated this week
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- eChem: Jupyter book on theoretical chemistry☆112Feb 24, 2026Updated 3 weeks ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 3 years ago
- Molar is a database management to make it easy to store experiment whether computational or not☆11Jul 15, 2022Updated 3 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆36Mar 12, 2026Updated last week
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated last year
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Computational chemistry software tutorials☆27Jan 15, 2019Updated 7 years ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆182Mar 11, 2026Updated last week
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago