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    43 repositories

    • Fermi-Surface

      Public
      VASP subtool to draw Fermi-Surface; creates input file for Xcrysden
      Python
      •
      MIT License
      •17•37•0•0•Updated Sep 10, 2025Sep 10, 2025

    • sim_util_scripts

      Public
      Handy scripts: CIF <=> POSCAR conversion, find primitive cell, find SG across precision
      Python
      •
      GNU General Public License v3.0
      •0•2•1•0•Updated Jun 10, 2025Jun 10, 2025

    • Molecular_Qubit_Dataset

      Public
      0•0•0•0•Updated Oct 1, 2024Oct 1, 2024

    • OOV_StrGen

      Public
      Script for generating various vacancy patterns in perovskite matrix
      MATLAB
      •
      MIT License
      •0•0•0•0•Updated Jun 20, 2024Jun 20, 2024

    • distortion_analysis

      Public
      Tools for analyzing distortions in crystals
      Python
      •0•0•1•0•Updated May 31, 2024May 31, 2024

    • MCC_electric_field_sensing

      Public
      0•0•0•0•Updated May 3, 2024May 3, 2024

    • CuPc_spin_relaxation

      Public
      Python
      •0•0•0•0•Updated Jan 30, 2024Jan 30, 2024

    • Magnetostatic-Model-CrI3

      Public
      Python
      •0•0•0•0•Updated Jan 29, 2024Jan 29, 2024

    • amlt

      Public
      Atomistic Machine Learning Tools
      Python
      •
      MIT License
      •2•3•0•0•Updated Jan 22, 2024Jan 22, 2024

    • oxide_dashboard

      Public
      Oxide Dashboard - Query and analyze oxide phases by alloy composition
      Python
      •0•0•0•0•Updated Dec 19, 2023Dec 19, 2023

    • Printable-Atoms

      Public
      0•1•0•0•Updated Dec 5, 2023Dec 5, 2023

    • ZrO-datasets

      Public
      Datasets created for our forthcoming paper on dataset creation methods. (https://arxiv.org/abs/2203.16055)
      0•0•0•0•Updated Aug 18, 2023Aug 18, 2023

    • cluster-labeling

      Public
      This repository contains codes for cluster labeling of FCC lattice using a modified version of Hoshen-Kopelman algorithm
      Python
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Jun 30, 2023Jun 30, 2023

    • proustites-pst

      Public
      Python
      •0•0•0•0•Updated Dec 21, 2022Dec 21, 2022

    • PST-structures-in-trigonal-system

      Public
      0•0•0•0•Updated Jun 8, 2022Jun 8, 2022

    • papuc

      Public
      Phase-Amplitude Perceptually Uniform Colormap
      Python
      •1•2•0•0•Updated May 26, 2022May 26, 2022

    • MDF

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated May 19, 2022May 19, 2022

    • mlipal

      Public
      Machine learned interatomic potentials with active learning
      Jupyter Notebook
      •0•0•0•0•Updated Nov 12, 2021Nov 12, 2021

    • Lead-Pourbaix-Diagrams

      Public
      Python
      •
      MIT License
      •0•2•0•0•Updated Aug 9, 2021Aug 9, 2021

    • mit_model_code

      Public
      XGBoost models to classify materials with metal-insulator transition behavior
      xgboostmaterials-informaticsmaterials-designbinder-ready
      Jupyter Notebook
      •
      MIT License
      •4•3•0•0•Updated Jun 30, 2021Jun 30, 2021

    • Molecular_Qubit_Structures

      Public
      This repository contains the DFT relaxed structures of three copper molecular qubits.
      0•0•0•0•Updated Apr 14, 2021Apr 14, 2021

    • BODesign

      Public
      Bayesian optimization for accelerated electronic materials design and synthesis.
      Python
      •
      MIT License
      •456•0•0•0•Updated Jan 13, 2021Jan 13, 2021

    • MLLib

      Public
      Machine learning regression and classification model templates on multiple platforms including PyTorch, scikit-learn, and Spark MLLib.
      Python
      •0•0•0•0•Updated Oct 27, 2020Oct 27, 2020

    • PST-Structures

      Public
      Crystal Information Files (CIFs) for perovskite-derived oxides exhibiting PSTs.
      0•0•0•0•Updated Sep 9, 2020Sep 9, 2020

    • BiMOQ-PourbaixDiagrams

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Aug 27, 2020Aug 27, 2020

    • cmpuc

      Public
      Composition Mapping within Perceptually Uniform Colorspaces
      Python
      •0•1•0•0•Updated May 29, 2020May 29, 2020

    • Pareto_font_lacunar_spinel

      Public
      cif files of the DFT-relaxed lacunar spinel crystal structures at the Pareto front.
      0•0•0•0•Updated Mar 28, 2020Mar 28, 2020

    • aax9753_DFT_CO

      Public
      VASP input files for calculations in paper "Extreme tensile strain states in La0.7Ca0.3MnO3 membranes"
      0•1•0•0•Updated Feb 6, 2020Feb 6, 2020

    • PolyhedralConnectivitySupplement

      Public
      Supplemental files for Property Control from Polyhedral Connectivity in ABO3 Oxides
      Mathematica
      •0•0•0•0•Updated Aug 3, 2019Aug 3, 2019

    • Job-Scripts

      Public
      Scripts for submitting VASP calculations to Quest, Carbon, and Stampede supercomputers.
      Python
      •5•5•0•0•Updated Jul 23, 2019Jul 23, 2019