Periodic table, physical constants, and molecule parsing for quantum chemistry.
☆182Mar 11, 2026Updated 2 weeks ago
Alternatives and similar repositories for QCElemental
Users that are interested in QCElemental are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Mar 13, 2026Updated last week
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- A distributed compute and database platform for quantum chemistry.☆159Mar 13, 2026Updated last week
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- Geometry optimization code that includes the TRIC coordinate system☆204Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Parsers and algorithms for computational chemistry logfiles☆397Updated this week
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆23Nov 3, 2022Updated 3 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,152Mar 17, 2026Updated last week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆18Aug 28, 2019Updated 6 years ago
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- 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.
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆208Feb 14, 2026Updated last month
- Combining Psi4 and Numpy for education and development.☆388Jan 8, 2024Updated 2 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 years ago
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆160Feb 7, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆770Jan 30, 2026Updated last month
- NWChem: Open Source High-Performance Computational Chemistry☆592Updated this week
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated 2 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆131Feb 11, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆18May 31, 2025Updated 9 months ago
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 3 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- A repository for quantum chemistry basis sets☆190Feb 20, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- 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
- A python module for manipulating cartesian and internal coordinates.☆87Jan 26, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- A Python software package for saddle point optimization and minimization of atomic systems.☆138Jan 19, 2026Updated 2 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆253Mar 16, 2026Updated last week
- Systematic force field optimization.☆158Mar 17, 2026Updated last week
- general GTO integrals for quantum chemistry☆246Nov 16, 2025Updated 4 months ago