Repository for the 2024 OpenFE industry benchmark efforts
☆34Oct 3, 2025Updated 5 months ago
Alternatives and similar repositories for IndustryBenchmarks2024
Users that are interested in IndustryBenchmarks2024 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Mar 16, 2026Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Mar 13, 2026Updated last week
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 5 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- The Open Free Energy toolkit☆262Updated this week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆218Jul 29, 2024Updated last year
- ☆11Jul 18, 2022Updated 3 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 11, 2026Updated last week
- ☆10May 17, 2021Updated 4 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Constant pH simulation with OpenMM☆19Mar 10, 2026Updated 2 weeks ago
- The public versio☆84Jun 26, 2023Updated 2 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆32Mar 9, 2026Updated 2 weeks ago
- An application for configuring and running simulations with OpenMM☆77Oct 30, 2025Updated 4 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- ☆14Sep 18, 2023Updated 2 years ago
- Machine learning workflows for the OpenADMET project☆45Mar 17, 2026Updated last week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 4 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆164Mar 14, 2026Updated last week
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 5 months ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated last month
- ☆22Aug 30, 2022Updated 3 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last month
- Repository for molar crate and its dependencies☆45Mar 16, 2026Updated last week
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated 2 months ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- A conda-smithy repository for ambertools.☆11Mar 17, 2026Updated last week
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 2 months 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
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Optimize classical force field parameters against reference data☆11Mar 16, 2026Updated last week