Development of the Chemical JSON data representation
☆71Oct 19, 2025Updated last year
Alternatives and similar repositories for chemicaljson
Users that are interested in chemicaljson 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 version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 8 months ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 6 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆203Oct 21, 2026Updated 2 weeks ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.☆13Apr 16, 2026Updated 6 months ago
- FragIt main repository☆28Mar 6, 2026Updated 8 months ago
- Quantum Chemistry Teaching Labs and Exercises☆12Aug 16, 2022Updated 4 years ago
- A Schema for Quantum Chemistry☆106Sep 16, 2026Updated last month
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 6 months ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 7 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- Main InChI repository☆120Updated this week
- 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.
- Parsers and algorithms for computational chemistry logfiles☆433Updated this week
- Materials for the "Introduction to Computational Chemistry Techniques" course at the University of Edinburgh☆16Jan 20, 2026Updated 9 months ago
- OpenRSP: open-ended response theory.☆17Aug 16, 2020Updated 6 years ago
- Open source Java-based chemistry library☆136Updated this week
- Learning Machine Learning☆14Aug 24, 2023Updated 3 years ago
- python package to plot reaction profiles☆12Jul 14, 2026Updated 3 months ago
- A python module for manipulating cartesian and internal coordinates.☆88Oct 9, 2026Updated 3 weeks ago
- An inversion-of-control framework for developing modular scientific software.☆13Oct 23, 2026Updated 2 weeks ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Quantum chemistry program executor and IO standardizer (QCSchema).☆211Oct 16, 2026Updated 3 weeks ago
- IUPAC SMILES+ Specification☆43Dec 12, 2023Updated 2 years ago
- materials.sh☆10Sep 8, 2019Updated 7 years ago
- Quantum Chemistry speed test