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/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
kcbhamu/MD-Simulation--Gromacs
Gromacs MD Run from CHARMM-Gui and Results Analysis
kcbhamu/Ab-initio-tools
Set of tools that can help with the pre- and post-processing of first-principles calculations (primarily QE)
kcbhamu/AICON2
AICON2: A program for calculating transport properties quickly and accurately
kcbhamu/aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
kcbhamu/Automatic-wannier-flow
Automatic construction of wannier functions for any 3D transition metal based system with or without SOC
kcbhamu/CoFFEE
Corrections for formation energy and eigenvalues for charged defect simulations
kcbhamu/CP2K_tools
Codes for preparing/postprocessing CP2K input/output files
kcbhamu/CrySPY
CrySPY is a crystal structure prediction tool written in Python.
kcbhamu/curie_calculator
Magnetic critical temperature Calculator
kcbhamu/DielectricKit
High-performance Fortran program to calculate polarizability and inverse dielectric response function.
kcbhamu/elastool
A toolkit for automatic calculation and analysis of elastic constants
kcbhamu/ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
kcbhamu/elphbolt
A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
kcbhamu/epw-school-2021
2021 Virtual School on Electron-Phonon Physics and the EPW code
kcbhamu/espresso_pranabdas
Notes and tutorials on density functional theory calculations using Quantum Espresso.
kcbhamu/FourPhonon
Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.
kcbhamu/MechElastic
A Python library to calculate elastic properties of materials.
kcbhamu/MS_Research21
This contains quantum-espresso input files and guides in calculating band structures, DOS, PDOS and etc.
kcbhamu/PAOFLOW
Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)
kcbhamu/phoebe
A collection of Phonon and Electron Boltzmann Equation Solvers
kcbhamu/phonon-dispersion-projections
kcbhamu/py4vasp
Python interface for VASP
kcbhamu/pyMPEALab
pyMPEALab is a python-based Multi-Principle Elements Alloy Laboratory software capable of predicting the phases of Multi-Principle Elements Alloy using Neural Network Algorithm.
kcbhamu/SIMsalabim
A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)
kcbhamu/ThermoPlotter
A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.
kcbhamu/torchdrug
A powerful and flexible machine learning platform for drug discovery
kcbhamu/VASP_Vibrations
kcbhamu/VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
kcbhamu/WMD-group.github.io
Group website