wengroup / matten
MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials
☆36Updated last month
Alternatives and similar repositories for matten:
Users that are interested in matten are comparing it to the libraries listed below
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 4 months ago
- ☆16Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 9 months ago
- ☆15Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆36Updated last week
- The Element Movers Distance for chemical composition similarity☆33Updated this week
- Python interface for the zeo++ package☆9Updated 7 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆51Updated 2 weeks ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆12Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated 2 weeks ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Phonons from ML force fields☆17Updated 2 months ago
- Active Learning for Machine Learning Potentials☆52Updated 10 months ago
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆23Updated last month
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated last week
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆12Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated 2 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated this week
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 8 months ago
- Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (…☆21Updated 3 weeks ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago