mariogeiger / nequip-jaxLinks
☆23Updated 2 years ago
Alternatives and similar repositories for nequip-jax
Users that are interested in nequip-jax are comparing it to the libraries listed below
Sorting:
- ☆22Updated 8 months ago
- Equivariant machine learning interatomic potentials in JAX.☆83Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- MESS: Modern Electronic Structure Simulations☆43Updated 4 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆23Updated last week
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆15Updated 2 months ago
- ☆12Updated 11 months ago
- Compute neighbor lists for atomistic systems☆72Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆46Updated 2 years ago
- CUDA implementations of MACE models☆20Updated 5 months ago
- Computing representations for atomistic machine learning☆75Updated last week
- ☆17Updated last year
- ☆19Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆70Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆60Updated 6 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆83Updated 3 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Updated last year
- Robust NN MD simulator☆21Updated 2 years ago
- ☆32Updated 4 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- Build neural networks for machine learning force fields with JAX☆132Updated 7 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆64Updated last week
- 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] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 4 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆42Updated last week
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 9 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆25Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year