Pinned Repositories
100days-ML-code
100天机器学习 (翻译+ 实操)
Ab-initio-tools
Set of tools that can help with the pre- and post-processing of first-principles calculations (primarily QE)
AICON2
AICON2: A program for calculating transport properties quickly and accurately
aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
ComputationalPhysics300
computational physics class taught at UNLV (Phys300)
EffectiveMass
Materials Studio (DMol3 and CASTEP) tools for calculating effective mass and electron density difference.
MD-Simulation--Gromacs
Gromacs MD Run from CHARMM-Gui and Results Analysis
VASProcar-Python-tools-VASP
Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml). https://doi.org/10.5281/zenodo.6343960
wannierpy
Python Scripts to handle Wannier90 files
kcbhamu's Repositories
kcbhamu/100days-ML-code
100天机器学习 (翻译+ 实操)
kcbhamu/ascii-phonons
Blender extensions for illustrations of phonons
kcbhamu/BolltzTraP
calculate the transport properties
kcbhamu/BoltzGnu
BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data
kcbhamu/CarrierCapture.jl
Package to compute trap-assisted electron and hole capture rates in semiconducting compounds
kcbhamu/castepconv
CASTEPconv, a tool to automate convergence calculations with CASTEP
kcbhamu/DiffuseCode
Suite of programs to simulate disordered and nanomaterials
kcbhamu/effec_mass
Python implementation for hyperbolic fit to band effective mass
kcbhamu/effective_mass_calculator
some tools to calculate the effective mass
kcbhamu/emc
Effective Mass Calculator for Semiconductors
kcbhamu/EPC-MatrixElement-Drawing
How to draw matrix elements of Electron-Phonon-Coupling(EPC) calculated by Quantum ESPRESSO
kcbhamu/espresso-bands
Plots bands and fatbands from quantum espresso output files
kcbhamu/Excimontec_Analysis
An Igor Pro package for loading, analyzing, and plotting data generated by the Excimontec simulation tool
kcbhamu/gruneisen-formula
Calculate thermal expansion by using gruneisen formula, based on VASP and Phonopy.
kcbhamu/jarvis
Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.
kcbhamu/Korea-STM-Project
Custom STM simulation post processing code for Quantum Espresso
kcbhamu/kpath
Python script for generating points of high symmetry in band structure calculation. Currently this code supports Quantum Espresso
kcbhamu/MLclass
This is the repo of my "Deep Learning Zoo" course at UC Davis
kcbhamu/pbcpy
Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids. This is a mirror of https://gitlab.com/ales.genova/pbcpy
kcbhamu/phonon_qe
Phonon with Quantum espresso
kcbhamu/Phonopy_custom-v2.1.2
kcbhamu/Phosphorene
A collection of different isomer of phosphorene
kcbhamu/post-procesing_dft
Post procesing procedures written in Python3 for manipulating wave-function data from Quantum Espresso
kcbhamu/qe-environ-sc
Quantum Espresso 6.1 with Environ 0.2 module modified to allow calculation of semiconductor-solution interfaces
kcbhamu/qetools
some tools for QE
kcbhamu/Quantum-Espresso-Tools
Collection of Quantum Espresso tools to analyze phonon calculations
kcbhamu/Quantum_Espresso_automatization
Bash scripts to automatize the optimization of the main properties of our input files when doing electronic structure calculations with quantum espresso
kcbhamu/some-Quantum-Espresso-tools
some tools writen in python for pre-possess and post-possess
kcbhamu/Tutorial_DFT_1D_Nanomaterials_QuantumEspresso
kcbhamu/yambopy
Automatize yambo calculations using python scripts