hoomd-tf

5.8easy start · #83 of 91
in Physics Simulation Software

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hoomd-tf is ranked #83 of 91 in physics simulation software on The Geeks Club.

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The record

Purpose: HOOMD-TF is a plugin that enables TensorFlow in HOOMD-blue simulations.
Use cases: The docs describe online force matching, online machine learning in HOOMD-blue simulations, and collective-variable calculations using TensorFlow tensor operations.
GPU execution: The project is designed to reduce latency with GPU-to-GPU communication between GPU-accelerated HOOMD-blue and TensorFlow.
Built-in utilities: Listed built-ins include RDF calculation, EDS biasing, and coarse-grained simulation force matching.
Model interface: Users build Keras models as SimModel subclasses, with particle neighbor lists, positions, and box data available as tensors.
Molecule batching: MolSimModel can arrange positions, neighbor lists, and forces by molecule, including molecules of different sizes.
Training: Models can be trained during a simulation using HOOMD-blue forces as labels, with an option to train periodically rather than every step.
Memory control: For models without molecule batching, tfcompute.attach accepts batch_size to split work into smaller batches for simulations with limited GPU memory.
Requirements: The compilation guide lists Python 3.6 or later, TensorFlow 2.3 or later, and HOOMD 2.6.0 or later as requirements.
Known compatibility constraint: The guide says TensorFlow and HOOMD must use matching CUDA toolkit versions for GPU use, and recommends compiling HOOMD-blue for GPU mode because of CUDA version mismatches on conda.
Latest documented release: The changelog lists version 2.4, dated 2021-07-26, with the ability to compute mapped neighbor lists and positions while a simulation runs.

Where it ranks on The Geeks Club

Best Physics Simulation Software in 2026#83 of 91

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Sources

hoomd-tf.readthedocs.io/en/latest/· checked 5 Oct 2026
hoomd-tf.readthedocs.io/en/latest/building_a_model.html· checked 5 Oct 2026
hoomd-tf.readthedocs.io/en/latest/running.html· checked 5 Oct 2026
hoomd-tf.readthedocs.io/en/latest/compilation.html· checked 5 Oct 2026
hoomd-tf.readthedocs.io/en/latest/changelog.html· checked 5 Oct 2026