DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
☆187Jan 15, 2026Updated last month
Alternatives and similar repositories for DMFF
Users that are interested in DMFF are comparing it to the libraries listed below
Sorting:
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- DeePMD-kit plugin for various graph neural network models☆52Feb 16, 2026Updated last week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆380Updated this week
- High level API for using machine learning models in OpenMM simulations☆149Feb 20, 2026Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated last year
- A unified framework for machine learning collective variables for enhanced sampling simulations☆135Feb 19, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in JAX☆23Feb 20, 2026Updated last week
- A Python package for manipulating atomistic data of software in computational science☆243Feb 20, 2026Updated last week
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆685Jan 7, 2026Updated last month
- i-PI: a universal force engine☆287Updated this week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆55Feb 18, 2026Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- An automated framework for generating optimized partial charges for molecules☆40Feb 18, 2026Updated last week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Feb 10, 2026Updated 2 weeks ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 weeks ago
- 2nd generation of the Deep Potential GENerator☆40Feb 20, 2026Updated last week
- ☆45Feb 17, 2026Updated last week
- Differentiable molecular simulation of proteins with a coarse-grained potential☆56Apr 3, 2025Updated 10 months ago
- MACE foundation models (MP, OMAT, mh-1)☆203Updated this week
- Training neural network potentials☆468Updated this week
- ☆24Jun 16, 2025Updated 8 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆52Updated this week
- A plugin to use Nvidia GPU in PySCF package☆274Updated this week
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,375Jan 23, 2026Updated last month
- A deep learning package for many-body potential energy representation and molecular dynamics☆1,878Feb 21, 2026Updated last week
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,064Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Apr 28, 2025Updated 9 months ago
- ☆119Feb 10, 2026Updated 2 weeks ago
- A collection of QM data for training potential functions☆189Feb 18, 2025Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆382Feb 17, 2026Updated last week
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆539Jan 29, 2026Updated 3 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆87Feb 10, 2026Updated 2 weeks ago
- Packmol - Initial configurations for molecular dynamics simulations☆343Feb 10, 2026Updated 2 weeks ago
- A package to process electrochemical results from atomistic simulations.☆16Jul 14, 2025Updated 7 months ago
- OpenMM plugin to define forces with neural networks☆220Feb 24, 2025Updated last year
- Reinforced dynamics☆52Mar 31, 2025Updated 11 months ago
- Geometry optimization code that includes the TRIC coordinate system☆204Feb 1, 2026Updated 3 weeks ago