DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
☆198Jul 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 4 years ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆399Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆38Feb 29, 2024Updated 2 years ago
- 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.
- 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☆145Updated this week
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆182Updated this week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 3 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☆719Apr 21, 2026Updated 4 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆50Aug 25, 2026Updated 3 weeks ago
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 6 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆26Jun 16, 2025Updated last year
- ☆49Feb 17, 2026Updated 7 months ago
- i-PI: a universal force engine☆319Updated this week
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated last year
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,463Aug 18, 2026Updated last month
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,352Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆964Sep 1, 2026Updated 2 weeks ago
- 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
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,047Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The integrated tempering sampling as a bias in PLUMED2☆11Jan 15, 2021Updated 5 years ago
- A fast, clean, and composable toolkit for molecular modeling☆49Aug 28, 2026Updated 3 weeks ago
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- High-performance operations for neural network potentials☆102Jun 9, 2026Updated 3 months ago
- OpenMM plugin to define forces with neural networks☆220Jun 24, 2026Updated 2 months ago
- Training neural network potentials☆482Aug 14, 2026Updated last month
- 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☆43Sep 7, 2026Updated last week
- Equivariant machine learning interatomic potentials in JAX.☆113Aug 10, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.☆99Aug 16, 2026Updated last month
- 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 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆414Updated this week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆233Apr 17, 2026Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆30Aug 9, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated 2 years ago