qlyang94

qlyang94's Stars

• AroundPeking/MoS2

  MoS2 test and also DFT homework

  Language:Jupyter Notebook1

• rehnd/MoS2-band-structure

  Band structure of bulk 2H-phase MoS2

  Language:Gnuplot2613

• Shihab-Haque/nanotubes-for-Quantum-Espresso-QE

  This repository contains instructions on how to fold monolayers to generate nanotubes for calculation using quantum espresso and includes some example input files of wse2 nanotubes

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• janberges/elphmod

  Python modules for electron–phonon models

  Language:Python298

• Chengcheng-Xiao/wanSOC

  Add on-site SOC to Wannier Hamiltonian.

  Language:Python143

• WMD-group/CarrierCapture.jl

  Julia package to compute trap-assisted electron and hole capture in semiconductors

  Language:Jupyter Notebook5122

• SNU-HPCS/CryoModel

  Language:C++153

• cndaqiang/ONCVPSP_LDA

  Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

  Language:Python92

• abinit/pseudo_dojo

  Python framework for generating and validating pseudo potentials

  Language:HTML4135

• usnistgov/jarvis

  JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

  Language:Python302123

• irreducible-representations/irrep

  Language:Python5930

• qeirreps/qeirreps

  Language:Gnuplot195

• elcorto/pwtools

  pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.

  Language:Python6312

• FaradayInstitution/charge_carriers_data

  Data analysis repository for the publication "Descriptors for Electron and Hole Charge Carriers in Metal Oxides".

  Language:Jupyter Notebook3

• Shenton-supplemental/Muons_in_Cr2O3

  Supplemental material for _Observation of a charge-neutral muon polaron complex in antiferromagnetic Cr$_2$O$_3$_

  Language:Jupyter Notebook12

• ajjackson/ascii-phonons

  Blender extensions for illustrations of phonons

  Language:Python6022

• ajjackson/ase-tutorial-symmetry

  Tutorial notebook for symmetry features in ASE

  Language:Jupyter Notebook235

• greschd/kdotp-symmetry

  A tool for calculating the general form of a k.p Hamiltonian with a given symmetry.

  Language:Python2110

• seto77/ReciPro

  The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.

  Language:C#11513

• MilesZhao/PGCGM

  Source code for generating materials with 20 space groups using PGCGM

  Language:Python276

• materialsproject/pymatgen-analysis-alloys

  pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing data relevant to these systems.

  Language:Python127

• Asif-Iqbal-Bhatti/High-Entropy-Alloys

  Generate random alloys and compute various properties

  Language:Python4410

• zerothi/sisl

  Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

  Language:Python18258

• shahramyalameha/ElATools

  ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

  Language:Fortran4415

• cogenda/pyEDA

  A python framework for EDA applications.

  Language:Python3315

• NeilKulikov/CppHgCdTe

  The tiny library designed to perform calculations of energy-momentum law in HgCdTe heterostructures.

  Language:Jupyter Notebook1

• HCWorld69/Spectral-function-of-a-phonon-unfolding

  Code for Spectral function of a phonon unfolding problem

  Language:Python21

• erikspaans/PL-Modeling

  Source code of a Python-based photoluminescence modeling program for the study of potential fluctuations.

  Language:Python32

• cja14/crystallographic_server_scripts

  A collection of python scripts to interface with tools available on crystallographic web servers (Isotropy Software Suite/Bilbao Crystallographic Server).

  Language:Python1

• ttadano/alamode

  Ab initio simulator for thermal transport and lattice anharmonicity

  Language:C++13754