tummfm / relative-entropyLinks
Deep Coarse-grained Potentials via Relative Entropy Minimization
☆16Updated 2 years ago
Alternatives and similar repositories for relative-entropy
Users that are interested in relative-entropy are comparing it to the libraries listed below
Sorting:
- Equivariant machine learning interatomic potentials in JAX.☆75Updated 4 months ago
- Steerable E(3) GNN in jax☆24Updated last year
- Nomalizing flows for orbita-free DFT☆11Updated 11 months ago
- Higher order equivariant graph neural networks for 3D point clouds☆44Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated 11 months ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆58Updated 4 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆83Updated last week
- tools for graph-based machine-learning potentials in jax☆25Updated last year
- ☆23Updated last year
- ☆22Updated 4 months ago
- ☆22Updated this week
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- ☆17Updated this week
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆38Updated 6 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Nequix: Training a foundation model for materials on a budget.☆40Updated 3 weeks ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆46Updated last month
- Pretrained model for molecular wavefunctions☆41Updated last month
- ☆13Updated last year
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- CUDA implementations of MACE models☆15Updated 3 weeks ago
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆108Updated 5 months ago
- ☆18Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 10 months ago
- MESS: Modern Electronic Structure Simulations☆37Updated 2 weeks ago
- Robust NN MD simulator☆20Updated 2 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆35Updated this week
- Pure C implementation of e3nn☆21Updated 5 months ago