Differentiably evaluate energies using SMIRNOFF force fields
☆20Jul 16, 2026Updated this week
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☆12Jul 10, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Jul 13, 2026Updated last week
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆80Jul 6, 2026Updated 2 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Jul 7, 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.
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated this week
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- ☆32Updated this week
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated 11 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Updated this week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆95Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Jul 13, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- OpenFF NAGL☆22Updated this week
- A library to align rigid molecules and clusters☆13Jul 10, 2026Updated last week
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 9 months ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 10 months ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆19Jul 7, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49Updated this week
- 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.
- Reinforcement learning environments for drug discovery☆19Aug 23, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Jul 6, 2026Updated 2 weeks ago
- Fragment molecules for quantum mechanics torsion scans☆48Jul 6, 2026Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Nov 26, 2025Updated 7 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆401Updated this week
- ☆17Mar 24, 2025Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆44Jul 14, 2026Updated last week
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this 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.
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 8 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Jun 28, 2026Updated 3 weeks ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆42Updated this week
- A comprehensive toolkit for predicting free energies☆61Jan 10, 2025Updated last year
- ☆11Oct 28, 2022Updated 3 years ago