A distributed compute and database platform for quantum chemistry.
☆166Aug 11, 2026Updated this week
Alternatives and similar repositories for QCFractal
Users that are interested in QCFractal 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
- A Schema for Quantum Chemistry☆106Jul 30, 2026Updated 2 weeks ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆206Jul 28, 2026Updated 2 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆197Aug 3, 2026Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆460Dec 15, 2025Updated 7 months 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.
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Aug 6, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆407Updated this week
- Fragment molecules for quantum mechanics torsion scans☆48Aug 1, 2026Updated last week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆15May 21, 2020Updated 6 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated 3 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Force fields produced by the Open Force Field Initiative☆189Jul 6, 2026Updated last month
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months ago
- Optimize classical force field parameters against reference data☆12Updated this week
- C++ library for the implementation of tensor product calculations through a clean, concise user interface.☆26Aug 22, 2023Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 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.
- 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☆1,209Updated this week
- A repository for quantum chemistry basis sets☆201Updated this week
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 5 months ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆82Jul 6, 2026Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- Fast continuum solvation based on domain decomposition☆30Aug 5, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆39Updated this week
- 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 batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆336Jan 7, 2026Updated 7 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Jul 21, 2026Updated 3 weeks ago
- ☆16Sep 19, 2024Updated last year
- Combining Psi4 and Numpy for education and development.☆397Jan 8, 2024Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- MolSSI Integral Reference Project☆30Feb 27, 2021Updated 5 years ago