virtualatoms / AnisoNet
This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crystals.
☆11Updated 7 months ago
Alternatives and similar repositories for AnisoNet:
Users that are interested in AnisoNet are comparing it to the libraries listed below
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated last month
- Phonons from ML force fields☆17Updated last month
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 months ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- Tools for machine learnt interatomic potentials☆21Updated this week
- Python interface for the zeo++ package☆9Updated 6 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 3 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆17Updated 7 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 11 months ago
- materials science related animations☆11Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆15Updated 4 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆15Updated 2 weeks ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 11 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆14Updated last year
- ☆20Updated 11 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆20Updated 3 weeks ago
- ☆16Updated last year
- Library for Crystal Symmetry in Rust☆42Updated this week
- ☆14Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- Quick tools for materials chemistry☆15Updated 9 months ago
- Tutorial to learn basic features of atomate2☆13Updated 5 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 8 months ago