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

MD-Simulation--Gromacs

Gromacs MD Run from CHARMM-Gui and Results Analysis

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

Automatic-wannier-flow

Automatic construction of wannier functions for any 3D transition metal based system with or without SOC

CoFFEE

Corrections for formation energy and eigenvalues for charged defect simulations

CP2K_tools

Codes for preparing/postprocessing CP2K input/output files

CrySPY

CrySPY is a crystal structure prediction tool written in Python.

curie_calculator

Magnetic critical temperature Calculator

DielectricKit

High-performance Fortran program to calculate polarizability and inverse dielectric response function.

elastool

A toolkit for automatic calculation and analysis of elastic constants

ElATools

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

elphbolt

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

epw-school-2021

2021 Virtual School on Electron-Phonon Physics and the EPW code

espresso_pranabdas

Notes and tutorials on density functional theory calculations using Quantum Espresso.

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.

MechElastic

A Python library to calculate elastic properties of materials.

MS_Research21

This contains quantum-espresso input files and guides in calculating band structures, DOS, PDOS and etc.

PAOFLOW

Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)

phoebe

A collection of Phonon and Electron Boltzmann Equation Solvers

phonon-dispersion-projections

py4vasp

Python interface for VASP

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.

SIMsalabim

A 1D drift-diffusion simulator for semiconductor devices (LEDs, solar cells, diodes, organics, perovskites)

ThermoPlotter

A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.

torchdrug

A powerful and flexible machine learning platform for drug discovery

VASP_Vibrations

VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.

WMD-group.github.io

Group website