lan496 / jax-xtalLinks
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:
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- PyTorch/PyG implementation of M3GNet☆10Updated 2 years ago
- Robust NN MD simulator☆20Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning☆13Updated this week
- Materials for the course Machine Learning for Molecular Engineering (MIT Spring 2021).☆14Updated 4 years ago
- An overview over chemical datasets and where to find them☆17Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 2 years ago
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- Uncertainty Quantification for Materials Property Prediction: a Benchmark Study☆16Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- Distributed representations of atoms, inspired by the Skip-gram model☆26Updated 2 years ago
- ☆33Updated 5 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 7 months ago
- ☆25Updated 7 months ago
- ☆26Updated 10 months ago
- Steerable E(3) GNN in jax☆24Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆31Updated 2 weeks ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- ☆17Updated 5 months ago
- ☆15Updated 3 years ago
- Training and evaluating machine learning models for atomistic systems.☆43Updated this week
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆21Updated 4 years ago
- A collection of benchmarking problems and datasets for testing the performance of advanced optimization algorithms in the field of materi…☆11Updated 3 months ago
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Updated 3 weeks ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 11 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago