fabiannagel / schnaxLinks
An implementation of SchNet in JAX and JAX-MD.
☆17Updated 3 years ago
Alternatives and similar repositories for schnax
Users that are interested in schnax are comparing it to the libraries listed below
Sorting:
- ☆22Updated 5 months ago
- Particle-mesh based calculations of long-range interactions in JAX☆19Updated this week
- ☆23Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆76Updated this week
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- MESS: Modern Electronic Structure Simulations☆39Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆35Updated last year
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.☆44Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆52Updated 2 months ago
- ☆24Updated last week
- A flexible and performant framework for training machine learning potentials.☆30Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆45Updated 2 years ago
- Jax / Haiku implementation of DimeNet++.☆18Updated 3 years ago
- CUDA implementations of MACE models☆18Updated 2 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆36Updated last week
- Pretrained model for molecular wavefunctions☆43Updated 3 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Compute neighbor lists for atomistic systems☆60Updated last week
- Nomalizing flows for orbita-free DFT☆11Updated last year
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Updated last year
- Auto-differentiated descriptors using Enzyme☆12Updated 6 months ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 8 months ago
- ☆13Updated 10 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆39Updated 7 months ago
- ☆21Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- ⚛ download and manipulate atomistic datasets☆47Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://arxiv.org/abs/2509.…☆77Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆87Updated last week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago