Databases and Interoperability in Quantum Chemistry
☆13Feb 15, 2018Updated 8 years ago
Alternatives and similar repositories for qcdb
Users that are interested in qcdb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Python code to quickly derive ab initio parameterized force fields.☆44Nov 7, 2023Updated 2 years ago
- Tutorials for machine learning with the QML library☆13May 10, 2018Updated 7 years ago
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated last year
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- ☆12Jan 12, 2015Updated 11 years ago
- Julia bindings to the libxc library for exchange-correlation functionals☆25Mar 10, 2026Updated last week
- Python library for numerical integration, interpolation, and differentiation on (molecular) grids.☆88Feb 8, 2026Updated last month
- 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
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Jun 30, 2020Updated 5 years ago
- ☆15Jan 1, 2020Updated 6 years ago
- 📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime☆18Updated this week
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 3 years ago
- ☆10Sep 27, 2024Updated last year
- Ab Initio Energies☆10Nov 22, 2025Updated 4 months ago
- Machine Learning based toxicity prediction tool for small molecules.☆11Feb 13, 2024Updated 2 years ago
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- ☆10Mar 5, 2026Updated 2 weeks ago
- A curated list of awesome Amazon Web Services (AWS) libraries, open source repos, guides, blogs, and other resources. Featuring the Fier…☆10Sep 19, 2016Updated 9 years ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Mar 5, 2026Updated 2 weeks ago
- Add conda activation to an IPython kernel spec☆10Mar 12, 2019Updated 7 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated 8 months ago
- Systematic force field optimization.☆158Updated this week
- Collection of code and data related to the CHAMPS kaggle competition☆11Apr 6, 2022Updated 3 years ago
- Multi-Threaded Bader Charge Partitioning☆17Updated this week
- for Quantum Crystallography☆28Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 8 months ago
- QML: Quantum Machine Learning☆208Dec 8, 2024Updated last year
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆49Oct 22, 2023Updated 2 years ago
- Automatically exported from code.google.com/p/pyrbf☆11May 4, 2015Updated 10 years ago
- Developer repository for the LATTE code☆49Feb 23, 2026Updated last month
- Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.☆159Mar 12, 2026Updated last week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53May 23, 2024Updated last year