jharrymoore / mace-mdView external linksLinks
☆18Dec 11, 2024Updated last year
Alternatives and similar repositories for mace-md
Users that are interested in mace-md are comparing it to the libraries listed below
Sorting:
- ☆42Jan 27, 2026Updated 2 weeks ago
- ☆33Jan 23, 2026Updated 3 weeks ago
- ☆22May 7, 2025Updated 9 months ago
- ☆11Sep 16, 2024Updated last year
- Collection of tutorials to use the MACE machine learning force field.☆52Jan 22, 2026Updated 3 weeks ago
- 3D molecular datasets useful to the Atomic Architects!☆13Feb 6, 2026Updated last week
- Implementation of the Euclidean fast attention (EFA) algorithm☆60Jan 7, 2026Updated last month
- ☆14Apr 26, 2018Updated 7 years ago
- ☆12May 10, 2024Updated last year
- OVITO Python modifier to compute the Warren-Cowley parameters.☆41Apr 1, 2025Updated 10 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆25Dec 24, 2025Updated last month
- JAX implementation of the NequIP neural network interatomic potential☆14Jul 23, 2025Updated 6 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Mar 1, 2025Updated 11 months ago
- Run OpenMM with forces provided by any Python program☆39Dec 25, 2024Updated last year
- Compute neighbor lists for atomistic systems☆73Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- ☆17May 20, 2025Updated 8 months ago
- Building Blocks for Equivariant Neural Networks in e3nn and PyTorch 2.0☆18Nov 16, 2025Updated 2 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 5 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆68Nov 2, 2024Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Jan 21, 2026Updated 3 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆56Jan 9, 2026Updated last month
- Python script for command-line manipulation of molecules☆22Apr 29, 2023Updated 2 years ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- ☆32Feb 2, 2026Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Jan 29, 2026Updated 2 weeks ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆28Jan 30, 2025Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆89Jan 28, 2026Updated 2 weeks ago
- ☆27Mar 3, 2024Updated last year
- Tools for building equivariant polynomials on reductive Lie groups.☆36Jun 29, 2023Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆82Dec 17, 2025Updated last month
- Descriptors (isometry invariants) of crystals based on geometry.☆37Nov 17, 2025Updated 2 months ago
- REICO-unbiased random sampling to generate diverse datasets encompassing a wide range of atomic configurations and bonding scenarios. EML…☆24Feb 14, 2025Updated 11 months ago
- Course Materials for Fall 2020 for McGill Physics 512☆13Sep 6, 2021Updated 4 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆134Feb 6, 2026Updated last week
- Computing representations for atomistic machine learning☆76Feb 4, 2026Updated last week
- Alchemical machine learning interatomic potentials☆33Nov 8, 2024Updated last year
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Aug 9, 2022Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆83Feb 2, 2026Updated last week