lan496 / jax-xtal
An unofficial jax/haiku implementation of Crystal Graph Convolutional Neural Networks (CGCNN)
☆10Updated 2 years ago
Alternatives and similar repositories for jax-xtal
Users that are interested in jax-xtal are comparing it to the libraries listed below
Sorting:
- Robust NN MD simulator☆20Updated last year
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated last year
- Alchemical machine learning interatomic potentials☆28Updated 6 months ago
- Steerable E(3) GNN in jax☆24Updated last year
- Compute neighbor lists for atomistic systems☆53Updated this week
- ☆17Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆20Updated 2 weeks ago
- Sparse Gaussian Process Potentials☆27Updated last month
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 2 years ago
- Efficient phase diagram construction based on uncertainty sampling☆14Updated 2 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 2 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆22Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- CUDA implementations of MACE models☆15Updated 3 months ago
- ☆9Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 9 months ago
- An overview over chemical datasets and where to find them☆17Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- MACE_Osaka24 models☆14Updated 4 months ago
- ☆32Updated 4 years ago
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆13Updated 2 months ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆21Updated 2 years ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- PyTorch/PyG implementation of M3GNet☆10Updated last year
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆41Updated 8 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago