virtualatoms / AnisoNetLinks
This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crystals.
☆12Updated last month
Alternatives and similar repositories for AnisoNet
Users that are interested in AnisoNet are comparing it to the libraries listed below
Sorting:
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated this week
- A collection of files related to machine learning force fields☆21Updated last year
- Phonons from ML force fields☆23Updated 2 months ago
- Python interface for the zeo++ package☆14Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆20Updated 3 weeks ago
- Random symmetric initialization of crystals☆23Updated 7 years ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- ☆12Updated 3 weeks ago
- ☆10Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆24Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- zeo++ fork of the LSMO☆18Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 10 months ago
- Tools for machine learnt interatomic potentials☆38Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 months ago
- materials science related animations☆13Updated 8 months ago
- ☆12Updated last month
- ☆28Updated 2 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Quick tools for materials chemistry☆18Updated last year