ACEsuit / mace-layer
Higher order equivariant graph neural networks for 3D point clouds
☆33Updated last year
Alternatives and similar repositories for mace-layer:
Users that are interested in mace-layer are comparing it to the libraries listed below
- Equivariant machine learning interatomic potentials in JAX.☆68Updated last year
- ☆22Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆44Updated last year
- ☆22Updated 9 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆25Updated 3 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 2 years ago
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆16Updated this week
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆57Updated 2 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆44Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆30Updated this week
- C++/CUDA library for SO(3) equivariant operations☆21Updated 4 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Tools for building equivariant polynomials on reductive Lie groups.☆29Updated last year
- ☆12Updated 8 months ago
- CUDA implementations of MACE models☆11Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 2 years ago
- Higher-order equivariant neural networks for charge density prediction in materials☆44Updated 3 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆107Updated 3 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆16Updated last month
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆29Updated last month
- Official implementation of DeepDFT model☆69Updated last year
- Repository of Quantum Datasets Publicly Available☆41Updated this week
- Implementation of the Euclidean fast attention (EFA) algorithm☆39Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆38Updated 6 months ago