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aax9753_dft_co

VASP input files for calculations in paper "Extreme tensile strain states in La0.7Ca0.3MnO3 membranes"

amlt

Atomistic Machine Learning Tools

bimoq-pourbaixdiagrams

bodesign

Bayesian optimization for accelerated electronic materials design and synthesis.

bondvalencegraphs

Basic scripts for constructing bond valence network representations of crystal structures and visualizing them

cluster-labeling

This repository contains codes for cluster labeling of FCC lattice using a modified version of Hoshen-Kopelman algorithm

cmpuc

Composition Mapping within Perceptually Uniform Colorspaces

cupc_spin_relaxation

distortion_analysis

Tools for analyzing distortions in crystals

elementarydescriptors

Scripts and data for machine friendly processing of elemental properties and bond valence related quantities

fermi-surface

VASP subtool to draw Fermi-Surface; creates input file for Xcrysden

gii_minimizer

A structure relaxation code built on bond valence principles

gii_minimizer-relax_lattice

job-scripts

Scripts for submitting VASP calculations to Quest, Carbon, and Stampede supercomputers.

lacunar_spinel_dft_structures

Supplementary materials for the benchmark paper on lacunar spinels. Contains relaxed structures of lacunar spinels at different levels of DFT exchange-correlation functionals.

lacunar_spinel_structures

Crystal structures of the lacunar spinel family GaM4Q8 (M=V,Nb,Ta,Mo; Q=S,Se) relaxed at different levels of DFT functionals.

lead-pourbaix-diagrams

magnetostatic-model-cri3

mcc_electric_field_sensing

mdf

mit_model_code

XGBoost models to classify materials with metal-insulator transition behavior

mlipal

Machine learned interatomic potentials with active learning

mllib

Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.

molecular_qubit_dataset

molecular_qubit_structures

This repository contains the DFT relaxed structures of three copper molecular qubits.

mtdgderivative-structures

oxide_dashboard

Oxide Dashboard - Query and analyze oxide phases by alloy composition

papuc

Phase-Amplitude Perceptually Uniform Colormap

pareto_font_lacunar_spinel

cif files of the DFT-relaxed lacunar spinel crystal structures at the Pareto front.

phonon_bandplot

This script would fix the band ordering problem in phonopy-bandplot.