Repository for the 2024 OpenFE industry benchmark efforts
☆42Oct 3, 2025Updated 9 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☆241Jun 1, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 11, 2026Updated 3 weeks ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jun 22, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The public versio☆105Jun 26, 2023Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆23Oct 11, 2025Updated 8 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆123May 1, 2026Updated 2 months ago
- The Open Free Energy toolkit☆300Jun 27, 2026Updated last week
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆227Jul 29, 2024Updated last year
- ☆11Jul 18, 2022Updated 3 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 3 months ago
- ☆10May 17, 2021Updated 5 years ago
- ☆44Feb 15, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Constant pH simulation with OpenMM☆20Mar 10, 2026Updated 3 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆81Oct 30, 2025Updated 8 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…☆18Jun 14, 2024Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆202Oct 28, 2025Updated 8 months ago
- Machine learning workflows for the OpenADMET project☆55Updated this week
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆39Mar 9, 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.
- ☆14Sep 18, 2023Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 8 months ago
- The OpenMM Cookbook and Tutorials☆58Apr 28, 2026Updated 2 months ago
- ☆22Aug 30, 2022Updated 3 years ago
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- Repository for molar crate and its dependencies☆55Updated this 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.☆117Dec 5, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Fragment molecules for quantum mechanics torsion scans☆48Jun 18, 2026Updated 2 weeks ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- A conda-smithy repository for ambertools.☆12Apr 23, 2026Updated 2 months ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆274Apr 16, 2026Updated 2 months ago
- Optimize classical force field parameters against reference data☆12Jun 18, 2026Updated 2 weeks ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 5 months ago