Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
☆53Jun 13, 2023Updated 2 years ago
Alternatives and similar repositories for EwaldMP
Users that are interested in EwaldMP are comparing it to the libraries listed below
Sorting:
- An implementation of SchNet in JAX and JAX-MD.☆17Apr 5, 2022Updated 3 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Feb 25, 2026Updated last week
- ☆12Oct 29, 2024Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- ☆34Feb 12, 2025Updated last year
- tools for graph-based machine-learning potentials in jax☆26Apr 9, 2024Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆59Sep 26, 2025Updated 5 months ago
- [ICLR 2024] Official Implementation of Long-Short-Range Message-Passing☆19Sep 7, 2025Updated 5 months ago
- Build neural networks for machine learning force fields with JAX☆133Jun 2, 2025Updated 9 months ago
- MACE_Osaka24 models☆25Dec 19, 2024Updated last year
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆111Apr 7, 2025Updated 10 months ago
- ☆17Sep 16, 2025Updated 5 months ago
- ☆12Feb 15, 2026Updated 2 weeks ago
- ☆12Apr 6, 2024Updated last year
- ☆12Nov 22, 2024Updated last year
- ☆120Feb 10, 2026Updated 3 weeks ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆69Nov 2, 2024Updated last year
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 7 years ago
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,064Feb 23, 2026Updated last week
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆216Apr 26, 2023Updated 2 years ago
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆323Feb 11, 2025Updated last year
- ☆48Dec 8, 2024Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆293Feb 21, 2026Updated last week
- A Fast, Simplified Model for Molecular Generation with Improved Physical Quality☆26Oct 1, 2025Updated 5 months ago
- Jax / Haiku implementation of DimeNet++.☆18Mar 31, 2022Updated 3 years ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆68Updated this week
- ☆39Jun 26, 2024Updated last year
- Implementation of the Euclidean fast attention (EFA) algorithm☆61Jan 7, 2026Updated last month
- Flow-matching for coarse graining of miniproteins.☆19Nov 18, 2022Updated 3 years ago
- jax library for E3 Equivariant Neural Networks☆224Aug 25, 2025Updated 6 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆151Apr 14, 2025Updated 10 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- Official code for Periodic Graph Transformers for Crystal Material Property Prediction (NeurIPS 2022)☆110Dec 15, 2023Updated 2 years ago
- A 3D-equivariant neural network for protein structure accuracy estimation☆20Feb 24, 2023Updated 3 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Feb 25, 2026Updated last week
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆41Mar 1, 2025Updated last year
- A collection of QM data for training potential functions☆190Feb 25, 2026Updated last week