Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
☆21Jun 30, 2025Updated 8 months ago
Alternatives and similar repositories for openff-sage
Users that are interested in openff-sage are comparing it to the libraries listed below
Sorting:
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 10 months ago
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- ☆11Jan 21, 2019Updated 7 years ago
- ☆21Jan 1, 2026Updated 2 months ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Molecular bloom filter tool☆128Aug 19, 2025Updated 6 months ago
- Package for consistent reporting of relative free energy results☆41Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Apr 19, 2021Updated 4 years ago
- ☆17Aug 28, 2025Updated 6 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated last week
- ☆29May 5, 2025Updated 9 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆383Updated this week
- OpenFF NAGL☆19Feb 10, 2026Updated 3 weeks ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- Extended conductor-like polarizable continuum solvation model☆23Mar 13, 2025Updated 11 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- Data generation and submission scripts for the QCArchive ecosystem.☆36Feb 19, 2026Updated last week
- A comprehensive toolkit for predicting free energies☆58Jan 10, 2025Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆88Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆350Jan 6, 2026Updated last month
- PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide☆13Oct 18, 2023Updated 2 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆169Feb 12, 2026Updated 2 weeks ago
- ☆21Dec 11, 2024Updated last year
- ☆22Aug 30, 2022Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆114Feb 9, 2026Updated 3 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆52Feb 24, 2026Updated last week
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 2 weeks ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- ☆11Jul 18, 2022Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago