Matgenix / qtoolkitLinks
☆12Updated 3 weeks ago
Alternatives and similar repositories for qtoolkit
Users that are interested in qtoolkit are comparing it to the libraries listed below
Sorting:
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 5 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated last week
- Tools for machine learnt interatomic potentials☆42Updated last week
- materials science related animations☆13Updated last year
- ☆17Updated 10 months ago
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last month
- ☆11Updated last year
- Phonons from ML force fields☆23Updated 7 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆15Updated last month
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆13Updated 2 weeks ago
- ☆10Updated 4 months ago
- ☆22Updated last year
- dataset augmentation for atomistic machine learning☆23Updated 2 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated last month
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated this week
- Random symmetric initialization of crystals☆25Updated 8 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- Tracking citations of atomistic simulation engines☆27Updated this week
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- python workflow toolkit☆43Updated last month
- MACE_Osaka24 models☆25Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆30Updated 3 weeks ago