A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
☆33Aug 3, 2024Updated last year
Alternatives and similar repositories for hoomd-tf
Users that are interested in hoomd-tf are comparing it to the libraries listed below
Sorting:
- Physical validation of molecular simulations☆58Jan 5, 2026Updated 2 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- A HOOMD-blue component for soft matter simulations.☆25Feb 2, 2026Updated last month
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆18Aug 1, 2025Updated 7 months ago
- learning coarse-grained force fields☆65Nov 30, 2021Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆19Updated this week
- Conda recipes for Glotzer Lab software on HPC resources☆12Feb 17, 2026Updated 2 weeks ago
- A lightweight package with the periodic table of the elements☆12Apr 1, 2021Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Apr 1, 2024Updated last year
- A hierarchical, component based molecule builder☆208Updated this week
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- HOOMD-blue example scripts.☆38Feb 26, 2026Updated last week
- Rapidly visualize signac projects through a customizable dashboard interface.☆16Updated this week
- Sample molecular simulation workflows using a MoSDeF and community tools☆17Jul 19, 2022Updated 3 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated last month
- OpenMM plugin to define forces with neural networks☆32Jan 9, 2020Updated 6 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Feb 7, 2025Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Sep 5, 2024Updated last year
- core data models of the Open Free Energy ecosystem☆40Updated this week
- An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM☆19Jan 12, 2026Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆43Dec 16, 2022Updated 3 years ago
- Sampling-based approach to analyse neural networks using TensorFlow☆23Apr 10, 2019Updated 6 years ago
- ☆10Mar 31, 2023Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Dec 16, 2022Updated 3 years ago
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆28Feb 26, 2026Updated last week
- OpenMM plugin to interface with PLUMED☆75Jan 15, 2026Updated last month
- A primer on statistical mechanics for biochemists☆48Sep 5, 2022Updated 3 years ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆334Jan 25, 2026Updated last month
- Workflow management for signac-managed data spaces.☆48Jul 31, 2025Updated 7 months ago
- ☆25Oct 30, 2020Updated 5 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- Programs for density-of-states calculation in band theory, especially in photonic crystals.☆16Aug 26, 2022Updated 3 years ago
- A package for molecular dynamics analysis and parallel tempering in GROMACS☆11May 25, 2021Updated 4 years ago
- A set of tutorials to introduce new users to mBuild☆11Jun 14, 2021Updated 4 years ago