Package for consistent reporting of relative free energy results
☆42Jun 3, 2026Updated last week
Alternatives and similar repositories for cinnabar
Users that are interested in cinnabar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- core data models of the Open Free Energy ecosystem☆41Jun 3, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆26Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Jun 3, 2026Updated last week
- OpenFF NAGL☆21Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Jun 4, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A comprehensive toolkit for predicting free energies☆60Jan 10, 2025Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49May 22, 2026Updated 2 weeks ago
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 7 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Jun 2, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jun 3, 2026Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated 2 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Jun 4, 2026Updated last week
- Optimize classical force field parameters against reference data☆12Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- the simple alchemistry library☆239Jun 1, 2026Updated last week
- The Open Free Energy toolkit☆297Updated this week
- ☆23Aug 25, 2023Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 11 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- ☆44Feb 15, 2022Updated 4 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- 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.
- Force fields produced by the Open Force Field Initiative☆186Updated this week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Alchemical mutation scoring map☆43Jun 2, 2026Updated last week
- Times Square Sampling☆13Feb 24, 2023Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated last year
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 3 months ago
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 6 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.
- Force Fields☆69Jan 27, 2025Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆59Jun 1, 2026Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆167Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 1, 2026Updated last week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Jun 2, 2026Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆305Feb 12, 2026Updated 3 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 4 months ago