Differentiably evaluate energies using SMIRNOFF force fields
☆20Aug 19, 2026Updated last month
Alternatives and similar repositories for smee
Users that are interested in smee are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Optimize classical force field parameters against reference data☆12Sep 1, 2026Updated 2 weeks ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Sep 10, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆43Jul 23, 2026Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Sep 11, 2026Updated last week
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 2 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- core data models of the Open Free Energy ecosystem☆45Sep 8, 2026Updated last week
- OpenFF NAGL☆22Updated this week
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Fragment molecules for quantum mechanics torsion scans☆49Aug 1, 2026Updated last month
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆23Jun 30, 2025Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated last month
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆414Updated this week
- Standalone charge assignment from Espaloma framework.☆49Oct 10, 2025Updated 11 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago
- ☆51Sep 5, 2024Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49Sep 10, 2026Updated last week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 5 months 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.
- A package for all physics based/related models☆54Sep 12, 2024Updated 2 years ago
- ☆28Jun 2, 2026Updated 3 months ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated last year
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆279Apr 16, 2026Updated 5 months ago
- High level API for using machine learning models in OpenMM simulations☆182Updated this week
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- ☆35Updated this week