ACEsuit / mace-layerLinks
Higher order equivariant graph neural networks for 3D point clouds
☆46Updated 2 years ago
Alternatives and similar repositories for mace-layer
Users that are interested in mace-layer are comparing it to the libraries listed below
Sorting:
- Equivariant machine learning interatomic potentials in JAX.☆83Updated last week
- ☆23Updated 2 years ago
- ☆22Updated 9 months ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆51Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation☆28Updated 11 months ago
- [TMLR 2023] Training and simulating MD with ML force fields☆115Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆58Updated 4 months ago
- MESS: Modern Electronic Structure Simulations☆43Updated 4 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- ☆12Updated last year
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- Build neural networks for machine learning force fields with JAX☆132Updated 8 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆110Updated 10 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated last week
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆26Updated 3 weeks ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆64Updated last week
- A light-weight PyTorch extension for equivariant deep learning☆18Updated 11 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆40Updated 11 months ago
- Robust NN MD simulator☆21Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆40Updated 11 months ago