Infrastructure to implement and train NNPs
☆24Mar 31, 2026Updated last week
Alternatives and similar repositories for modelforge
Users that are interested in modelforge are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 7 months ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆40Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆38Apr 3, 2026Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Machine learning interatomic potential for condensed-phase reactive chemistry☆22Jun 6, 2024Updated last year
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆319Jan 7, 2026Updated 3 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆17Nov 20, 2025Updated 4 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Updated this week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Sep 14, 2021Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆92Updated this week
- Package for consistent reporting of relative free energy results☆42Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- STORMM: Structure and TOpology Replica Molecular Mechanics☆83Sep 11, 2025Updated 7 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆268Feb 10, 2026Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆59Jan 10, 2025Updated last year
- Lab policies, training, style guides, etc.☆35Dec 9, 2025Updated 4 months ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Tools for machine learnt interatomic potentials☆44Mar 20, 2026Updated 3 weeks ago
- ☆32Jan 12, 2026Updated 2 months ago
- High level API for using machine learning models in OpenMM simulations☆156Mar 25, 2026Updated 2 weeks 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.
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Updated this week
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated 3 weeks ago
- ☆44Feb 15, 2022Updated 4 years ago
- the simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- Zero Shot Molecular Generation via Similarity Kernels☆29Aug 27, 2025Updated 7 months ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Updated this week
- MDAnalysis home page mdanalysis.org as GitHub pages.☆14Feb 28, 2026Updated last month
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Mar 26, 2026Updated 2 weeks ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆47Mar 31, 2026Updated last week
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- The Open Free Energy toolkit☆269Apr 3, 2026Updated last week