Data generation and submission scripts for the QCArchive ecosystem.
☆36Mar 17, 2026Updated last week
Alternatives and similar repositories for qca-dataset-submission
Users that are interested in qca-dataset-submission are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated tools for submitting molecules to QCFractal☆27Feb 23, 2026Updated last month
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 3 weeks ago
- Optimize classical force field parameters against reference data☆11Mar 16, 2026Updated last week
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- 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.
- Quantum chemistry program executor and IO standardizer (QCSchema).☆201Mar 13, 2026Updated 2 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Mar 18, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Mar 17, 2026Updated last week
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Jul 26, 2021Updated 4 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Sep 13, 2023Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆91Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 10 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated last month
- Force fields produced by the Open Force Field Initiative☆180Mar 4, 2026Updated 3 weeks ago
- A distributed compute and database platform for quantum chemistry.☆159Mar 13, 2026Updated 2 weeks ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- Fast continuum solvation based on domain decomposition☆27Nov 5, 2025Updated 4 months ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Dec 29, 2025Updated 2 months ago
- ☆29Dec 1, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Mar 21, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆386Mar 16, 2026Updated last week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆267Feb 10, 2026Updated last month
- Physical validation of molecular simulations☆58Jan 5, 2026Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- High level API for using machine learning models in OpenMM simulations☆152Mar 21, 2026Updated last week
- Python API for the extended tight binding program package☆124Sep 3, 2024Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 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.
- Systematic force field optimization.☆158Mar 17, 2026Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated last month
- Getting started docs, examples, tutorials, and use cases.☆11Jun 15, 2021Updated 4 years ago
- Flexible storage of chemical topology for molecular simulation☆68Mar 16, 2026Updated last week
- Molecular bloom filter tool☆128Updated this week
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago