IT Resources

rsf-24-12-20016-thermoelectric-heuslers

Data and models for thermoelectric double half-Heuslers

CHGNet datasets, train/validation/test split, fine-tuned checkpoint, fine-tuning/evaluation notebooks and electronic figure-of-merit data.

Jupyter Notebook · 2026-03-23

all-d_heusler-evolutionary-optimizer

Genetic algorithm and Random Forest for all-d-metal Heusler alloys

Optimization of material configurations using a GA and Random Forest surrogate models trained on DFT data; the code is associated with a 2024 Journal of Applied Physics article.

Python · 2025-12-09

Monte_Carlo

Python + C++ Monte Carlo framework

A hybrid environment for exploring configurational space in materials: C++ simulation engine, Python interface, structure input/output and a launch script.

C++ · 2025-04-09

Elast

VASP elastic tensor workflow

Generation of strained structures, VASP cluster job submission and output parsing for extracting elastic constants.

Python · 2025-04-09

VASP_scripts

Python scripts collection for VASP

Tools for structure generation, band structure and DOS analysis, thermodynamic calculations, magnetic moments, BoltzTraP workflows, Wannier90 post-processing and SLURM/qsub templates.

Python · 2025-04-09

double_half_heusler_optimization

GNN for thermoelectric property prediction

A graph neural network model for predicting properties from crystal structures and compositions, aimed at accelerating the discovery of efficient thermoelectric materials.

Jupyter Notebook · 2025-04-09