Quantum chemistry program executor and IO standardizer (QCSchema).
☆203May 21, 2026Updated this week
Alternatives and similar repositories for QCEngine
Users that are interested in QCEngine are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆191Updated this week
- A distributed compute and database platform for quantum chemistry.☆160Updated this week
- A Schema for Quantum Chemistry☆106Nov 30, 2022Updated 3 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated last 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.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆455Dec 15, 2025Updated 5 months ago
- Parsers and algorithms for computational chemistry logfiles☆406Updated this week
- Combining Psi4 and Numpy for education and development.☆392Jan 8, 2024Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,173Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆211Updated this week
- 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.
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆546May 14, 2026Updated last week
- Systematic force field optimization.☆163Apr 22, 2026Updated last month
- Semiempirical Extended Tight-Binding Program Package☆793May 16, 2026Updated last week
- Optimize classical force field parameters against reference data☆11May 15, 2026Updated last week
- Fragment molecules for quantum mechanics torsion scans☆48May 14, 2026Updated last week
- OpenFF NAGL☆20Apr 28, 2026Updated 3 weeks ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Molecular structure optimizer☆130Updated 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.
- Package for consistent reporting of relative free energy results☆42Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated last week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- Force fields produced by the Open Force Field Initiative☆185May 14, 2026Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆324Jan 7, 2026Updated 4 months ago
- A repository for quantum chemistry basis sets☆199Feb 20, 2026Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59May 4, 2026Updated 2 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
- 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.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆316Dec 9, 2025Updated 5 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆57Feb 24, 2022Updated 4 years ago
- the simple alchemistry library☆239Jan 23, 2026Updated 4 months ago
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated 3 weeks ago
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆216Updated this week
- Python module for VPT2 calculations using Psi4 and QCEngine.☆18May 16, 2026Updated last week