DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
☆199Jul 21, 2026Updated last month
Alternatives and similar repositories for DMFF
Users that are interested in DMFF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- DeePMD-kit plugin for various graph neural network models☆56Updated this week
- Pytorch differentiable molecular dynamics☆188Sep 5, 2022Updated 3 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆396Aug 24, 2026Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- 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.
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆145Jul 25, 2026Updated last month
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated 2 weeks ago
- High level API for using machine learning models in OpenMM simulations☆180Updated this week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months ago
- A Python package for manipulating atomistic data of software in computational science☆254Updated this week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆717Apr 21, 2026Updated 4 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆50Updated this week
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 5 months ago
- 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.
- ☆25Jun 16, 2025Updated last year
- ☆49Feb 17, 2026Updated 6 months ago
- i-PI: a universal force engine☆318Aug 18, 2026Updated last week
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,458Aug 18, 2026Updated last week
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,331Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆957Aug 16, 2026Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆278Apr 16, 2026Updated 4 months ago
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,025Updated this week
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- A fast, clean, and composable toolkit for molecular modeling☆49Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆73Jun 30, 2026Updated 2 months ago
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 2 months ago
- Training neural network potentials☆482Aug 14, 2026Updated 2 weeks ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 4 years ago
- 2nd generation of the Deep Potential GENerator☆43Updated this week
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆97Aug 16, 2026Updated 2 weeks ago
- 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.
- Equivariant machine learning interatomic potentials in JAX.☆111Aug 10, 2026Updated 2 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆160Mar 25, 2026Updated 5 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Jul 14, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆410Aug 18, 2026Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆231Apr 17, 2026Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago