obaica
Associate Professor at Beijing Institute of Technology (gtang@bit.edu.cn).
Beijing Institute of TechnologyBeijing, China
Pinned Repositories
ase_tools
Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.
ELASTIC3rd
Calculate 3rd order elastic constant.
ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
kramers-kronig-transformation
Calculate the real part of the dielectric function from the imaginary part for vasp users
mlrap
Machine Learning Regression Analyse Packages
pyVASP
python VASP command
Syntax-highlighting-for-DFT-codes
useful-scripts
Some useful scripts for first-principles calculations.
VASP-Examples-1
Compilation of some VASP notes, tutorials, and examples!
vasp_wavecar_parity
Calculate parity of a k point using WAVECAR
obaica's Repositories
obaica/Syntax-highlighting-for-DFT-codes
obaica/kramers-kronig-transformation
Calculate the real part of the dielectric function from the imaginary part for vasp users
obaica/useful-scripts
Some useful scripts for first-principles calculations.
obaica/ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
obaica/abTEM
ab initio Transmission Electron Microscopy
obaica/matplotlib-tutorial
Matplotlib tutorial for beginner
obaica/ML-For-Beginners
12 weeks, 24 lessons, classic Machine Learning for all
obaica/papers
obaica/mlrap
Machine Learning Regression Analyse Packages
obaica/2021-SEM-MRes-MaterialStructureAndDynamics-ComputationalWorkshop
Files from the 2021 Soft Electronic Materials MRes Computational Workshop on Material Structure and Dynamics
obaica/AI4NP_School
Notebooks and saved models for the AI4NP School
obaica/ARUPS_from_VASP
Fortran code which simulates angle-resolved ultra-violet photoemission spectroscopy (ARUPS) intensity maps based on initial states from a VASP calculation (WAVECAR-file).
obaica/banddownfolder
Downfold electron/phonon/magnon/etc Hamiltonian
obaica/bands4vasp
bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.
obaica/bands4vasp-1
bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.
obaica/BDM
Bond Distortion Method to identify the ground-state structure of point defects (as well as lower energy metastable ones)
obaica/CoFFEE
Corrections for formation energy and eigenvalues for charged defect simulations
obaica/cp2k_xas_tool
Broaden the XAS spectra simulated by CP2K.
obaica/cs-video-courses
List of Computer Science courses with video lectures.
obaica/DensityTool
DensityTool post-processing program for VASP
obaica/DistortPerovskite
Script to generate distorted perovskite structures
obaica/elphmod
Python modules to handle electron-phonon models
obaica/Lmod
Lmod: An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy
obaica/modnet
MODNet: a framework for machine learning materials properties
obaica/plot4dft
Plot tool for BAND Structure and Density of States(DOS) which generated by VASP or Quantum Espresso
obaica/polyhedron_distortion
obaica/qmc_workshop_2021
Files for QMC Workshop 2021
obaica/SQE_phonon
Phonon dynamical structure factor calculation
obaica/StabilityScreening
obaica/vasp-2
Various scripts to manipulate input/output data for/from the VASP program.