Automated tools for submitting molecules to QCFractal
☆27Aug 26, 2026Updated this week
Alternatives and similar repositories for openff-qcsubmit
Users that are interested in openff-qcsubmit 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 project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆85Aug 24, 2026Updated last week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Optimize classical force field parameters against reference data☆12Aug 10, 2026Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆42Jul 23, 2026Updated last month
- 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.
- OpenFF NAGL☆22Aug 23, 2026Updated last week
- core data models of the Open Free Energy ecosystem☆44Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Aug 24, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated 3 weeks ago
- Quantum chemistry program executor and IO standardizer (QCSchema).☆208Aug 18, 2026Updated last week
- Force fields produced by the Open Force Field Initiative☆190Jul 6, 2026Updated last month
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Aug 24, 2026Updated last week
- Systematic force field optimization.☆165Jun 5, 2026Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago
- AI Agents on 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.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last week
- A distributed compute and database platform for quantum chemistry.☆168Aug 17, 2026Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆17May 3, 2023Updated 3 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆278Apr 16, 2026Updated 4 months ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 5 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- 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.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆411Aug 18, 2026Updated 2 weeks ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Updated this week
- ☆21Feb 17, 2025Updated last year
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- the simple alchemistry library☆245Jun 1, 2026Updated 3 months ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 10 months ago
- Infrastructure to implement and train NNPs☆28Jul 30, 2026Updated last month
- ☆24May 8, 2026Updated 3 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.
- This package contains tools for setting up hybrid-topology FE calculations☆38Aug 6, 2026Updated 3 weeks ago
- ☆44Feb 15, 2022Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆339Updated this week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 9 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆148Aug 24, 2026Updated last week