A Schema for Quantum Chemistry
☆106Jul 30, 2026Updated last week
Alternatives and similar repositories for QCSchema
Users that are interested in QCSchema 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 client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆197Aug 3, 2026Updated last week
- A distributed compute and database platform for quantum chemistry.☆166Updated this week
- Quantum chemistry program executor and IO standardizer (QCSchema).☆206Jul 28, 2026Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months 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.
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆460Dec 15, 2025Updated 7 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- MPI parallelization for PySCF☆36Nov 1, 2024Updated last year
- Combining Psi4 and Numpy for education and development.☆397Jan 8, 2024Updated 2 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Set of quantum chemistry programs and libraries☆44Dec 19, 2020Updated 5 years ago
- A repository for quantum chemistry basis sets☆201Updated this week
- Molecular structure optimizer☆132Jul 18, 2026Updated 3 weeks ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,207Updated this week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Jul 15, 2025Updated last year
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Open source stochastic quantum chemistry☆81Dec 17, 2025Updated 7 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22May 26, 2026Updated 2 months ago
- Parsers and algorithms for computational chemistry logfiles☆421Updated this week
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆170Feb 7, 2026Updated 6 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 years ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 2 months ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated last month
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆16Sep 19, 2024Updated last year
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆109Feb 11, 2025Updated last year
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2☆21Apr 9, 2021Updated 5 years ago
- Transfrormation between Cartesian coordinates and redundant internal coordinates☆26Jun 2, 2022Updated 4 years ago
- Fragment molecules for quantum mechanics torsion scans☆48Aug 1, 2026Updated last week