Development of the Chemical JSON data representation
☆70Oct 19, 2025Updated 7 months ago
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:
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 3 months ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆194May 28, 2026Updated 2 weeks ago
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Open source Java-based chemistry library☆123Jun 8, 2026Updated last week
- An inversion-of-control framework for developing modular scientific software.☆13May 18, 2026Updated 3 weeks ago
- Tools for the creation of reaction energy diagrams☆84May 29, 2026Updated 2 weeks ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 2 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Implementation of various machine learning representations for molecules☆25Jan 7, 2022Updated 4 years ago
- Desktop integration of high performance computing resources☆31May 8, 2026Updated last month
- Parsers and algorithms for computational chemistry logfiles☆408Updated this week
- PSA simulation code☆21Jan 27, 2023Updated 3 years ago
- Tutorials for Nix and Nixpkgs. Note so far it is a proof of concept.☆25May 10, 2020Updated 6 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 5 years ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆204May 25, 2026Updated 3 weeks ago
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated 3 weeks ago
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated 4 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Standard for interoperable scientific data exchange☆39May 12, 2026Updated last month
- QUICK, a GPU-enabled ab intio quantum chemistry software. Now move to the main branch: https://github.com/merzlab/QUICK☆11Jan 19, 2015Updated 11 years ago
- Python-based localized-orbital Density Functional Theory code for educational purposes.☆21May 30, 2026Updated 2 weeks ago
- A molecule viewer with cavity computation☆17May 21, 2025Updated last year
- Computational Chemistry Data Management Library for Machine Learning Force Field Development☆21Updated this week
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 5 years ago
- High-performance computation of the Epstein zeta function, including Python, Julia and Mathematica bindings☆16Updated this week
- Repository for the tmQMg-L dataset files.☆17Feb 25, 2026Updated 3 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- MultiResolution Chemistry☆43May 26, 2026Updated 2 weeks ago
- zeo++ fork of the LSMO☆25Dec 19, 2022Updated 3 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆64Jun 8, 2026Updated last week
- Simulates molecular adsorption and diffusion on nanoporous materials.☆18Apr 28, 2026Updated last month
- Registry for Molecular Simulation Packages☆11Dec 16, 2022Updated 3 years ago
- ☆49Updated this week