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Materials Theory and Design Group
@MTD-group
About Materials Theory and Design Group
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MTD-group
Job-Scripts
Scripts for submitting VASP calculations to Quest, Carbon, and Stampede supercomputers.
MTD-group
amlt
Atomistic Machine Learning Tools
MTD-group
Molecular_Qubit_Dataset
No description provided.
MTD-group
sim_util_scripts
Handy scripts: CIF <=> POSCAR conversion, find primitive cell, find SG across precision
MTD-group
distortion_analysis
Tools for analyzing distortions in crystals
MTD-group
VASP-Structural_Descriptors
Pymatgen-based script to collect structural descriptors from many atomic structures.