Differentiably evaluate energies using SMIRNOFF force fields
☆20Mar 13, 2026Updated last week
Alternatives and similar repositories for smee
Users that are interested in smee are comparing it to the libraries listed below
Sorting:
- Optimize classical force field parameters against reference data☆10Mar 13, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jan 12, 2026Updated 2 months ago
- SIMD instructions for faster distance calculations.☆25Oct 13, 2025Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆74Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Mar 5, 2026Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 7 months ago
- OpenFF NAGL☆19Feb 10, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆89Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Sep 16, 2025Updated 6 months ago
- Schrödinger 2D Sketcher☆24Updated this week
- A library to align rigid molecules and clusters☆12Mar 12, 2026Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Jan 27, 2026Updated last month
- A library to perform targeted free energy perturbation with normalizing flows.☆10Sep 1, 2025Updated 6 months ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 5 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆30Dec 1, 2024Updated last year
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated this week
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last month
- Fragment molecules for quantum mechanics torsion scans☆47Jan 5, 2026Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 3 months ago
- ☆17Mar 24, 2025Updated 11 months ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆385Mar 13, 2026Updated last week
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆38Mar 10, 2026Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆34Oct 3, 2025Updated 5 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 24, 2025Updated 4 months ago
- Package for consistent reporting of relative free energy results☆42Mar 2, 2026Updated 2 weeks ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year