A physical property evaluation toolkit from the Open Forcefield Consortium.
☆59May 4, 2026Updated 2 weeks ago
Alternatives and similar repositories for openff-evaluator
Users that are interested in openff-evaluator 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.☆93Updated this week
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated last week
- Optimize classical force field parameters against reference data☆11Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11May 12, 2026Updated last week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35May 4, 2026Updated 2 weeks 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.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 3 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Apr 21, 2026Updated last month
- Force fields produced by the Open Force Field Initiative☆185May 14, 2026Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 8 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 10 months ago
- Partial Charge assignment for Molecular Dynamics☆24Dec 15, 2025Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 8 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated 3 weeks ago
- An automated framework for generating optimized partial charges for molecules☆40Apr 27, 2026Updated 3 weeks ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆271Apr 16, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆324Jan 7, 2026Updated 4 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- 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.
- Infrastructure to implement and train NNPs☆25Updated this week
- OpenFF NAGL☆20Apr 28, 2026Updated 3 weeks ago
- A comprehensive toolkit for predicting free energies☆60Jan 10, 2025Updated last year
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last month
- A distributed compute and database platform for quantum chemistry.☆160Updated this week
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Package for consistent reporting of relative free energy results☆42May 12, 2026Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- 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.
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆38May 4, 2026Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22May 5, 2026Updated 2 weeks ago
- the simple alchemistry library☆238Jan 23, 2026Updated 3 months ago
- The Open Free Energy toolkit☆286May 2, 2026Updated 2 weeks ago