Equivariant machine learning interatomic potentials in JAX.
☆90Feb 10, 2026Updated last month
Alternatives and similar repositories for mace-jax
Users that are interested in mace-jax are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- jax library for E3 Equivariant Neural Networks☆225Aug 25, 2025Updated 7 months ago
- ☆22May 7, 2025Updated 10 months ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆115Apr 7, 2025Updated 11 months ago
- ☆24Nov 1, 2023Updated 2 years ago
- Higher order equivariant graph neural networks for 3D point clouds☆46Jun 27, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,118Mar 20, 2026Updated last week
- train and use graph-based ML models of potential energy surfaces☆122Mar 9, 2026Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆97Jan 28, 2026Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Mar 20, 2026Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 7 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆26Mar 11, 2026Updated 2 weeks ago
- Compute neighbor lists for atomistic systems☆74Mar 10, 2026Updated 2 weeks ago
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆380Updated this week
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 7 months ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆469Mar 4, 2026Updated 3 weeks ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆113Feb 13, 2024Updated 2 years ago
- Training neural network potentials☆470Mar 17, 2026Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- ☆11Sep 16, 2024Updated last year
- Library for Crystal Symmetry in Rust☆70Updated this week
- A modular framework for neural networks with Euclidean symmetry☆1,228Feb 13, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine Learned Interatomic Potential Tools☆24Updated this week
- ☆45Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆88Mar 6, 2026Updated 3 weeks ago
- MESS: Modern Electronic Structure Simulations☆43Sep 26, 2025Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆57Feb 23, 2026Updated last month
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆92Updated this week
- Pretrained model for molecular wavefunctions☆57Jan 16, 2026Updated 2 months ago
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆95Mar 11, 2026Updated 2 weeks ago
- ☆50Feb 12, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆49Updated this week
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Aug 9, 2022Updated 3 years ago
- ☆122Feb 10, 2026Updated last month
- Pytorch differentiable molecular dynamics☆184Sep 5, 2022Updated 3 years ago
- Differentiable, Hardware Accelerated, Molecular Dynamics☆1,393Updated this week
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆190Jan 15, 2026Updated 2 months ago
- MACE foundation models (MP, OMAT, mh-1)☆217Feb 23, 2026Updated last month