mariogeiger / nequip-jax
☆23Updated last year
Alternatives and similar repositories for nequip-jax:
Users that are interested in nequip-jax are comparing it to the libraries listed below
- ☆21Updated 11 months ago
- ☆17Updated 2 years ago
- Compute neighbor lists for atomistic systems☆49Updated 2 weeks ago
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆45Updated this week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆35Updated 2 weeks ago
- Particle-mesh based calculations of long-range interactions in JAX☆14Updated last month
- Computing representations for atomistic machine learning☆67Updated last month
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 2 years ago
- python workflow toolkit☆37Updated last month
- ☆21Updated last year
- MESS: Modern Electronic Structure Simulations☆27Updated 5 months ago
- Collection of Tutorials on Machine Learning Interatomic Potentials☆18Updated 7 months ago
- Training Neural Network potentials through customizable routines in JAX.☆23Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆34Updated last week
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆42Updated last week
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 6 months ago
- ☆44Updated 9 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- MACE-OFF23 models☆31Updated last month
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆16Updated 4 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆71Updated 2 years ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆36Updated last year
- ☆24Updated 11 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆29Updated 3 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated last month