Pinned Repositories
2D_Elastic-Properties
First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures
abICS
ab-Initio Configuration Sampling tool kit (abICS)
amset
Electronic transport properties from first-principles calculations
elastool
A toolkit for automatic calculation and analysis of elastic constants
Machine-Learning-and-EDA-Exploratory-Data-Analysis-Projects
Optical-Modeling-of-Next-Gen-IB-Photovoltaics
Optical Modeling of Next-Gen IB Photovoltaics
perovskene-materials
Frontiers in 2D Perovskene: Tailoring ABC3 Perovskite Structures for Next-Generation Material Applications
PropertyExtractor
Generative AI-based Software for Material Property and Database Generation
smatool
Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures
THICK2D
Computational toolkit for efficient prediction of the thickness of 2D materials
gmp007's Repositories
gmp007/abICS
ab-Initio Configuration Sampling tool kit (abICS)
gmp007/amset
Electronic transport properties from first-principles calculations
gmp007/avogadro
Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
gmp007/bandup
BandUP: Band Unfolding code for Plane-wave based calculations
gmp007/BoltzTraP_Tools
BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA
gmp007/dmft-ed
A General Purpose solver for the Dynamical Mean-Field Theory based on the Lanczos method. This code solves the DMFT problem in the Normal (N_up,N_dw), Superconducting (S_z) and non-SU(2) symmetric (N) cases.
gmp007/dmft-lanc-ed
Lanczos based Exact Diagonalization solver for the Dynamical Mean-Field Theory problem. This code is implemented in the (N_up:N_dw) basis and solves the Normal phase only.
gmp007/DMFTtools
A collection of fortran modules and routines based on SciFortran used in my DMFT or CondMat numerical codes.
gmp007/elate
ELATE: Elastic tensor analysis
gmp007/emc
Effective Mass Calculator for Semiconductors
gmp007/GANs
Implementation of INFOGAN and SRGAN papers.
gmp007/gibbs2
Thermodynamics of solids in the quasiharmonic approximation.
gmp007/lambda_weight
gmp007/MechElastic
This python scripts can be used to calculate some important physical properties such as elastic moduli, melting temperature, Debye temperature, elastic wave velocities, and elastic anisotropy for all crystalline systems using the VASP output data for elastic tensor calculation. It can also be used to test the mechanical stability of any bulk system. It reads the elastic matrix written in the OUTCAR file. If not provided by user, this script will read the crystal type from the OUTCAR file.
gmp007/MPInterfaces
Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).
gmp007/MSolve
Open source numerical solver for computational mechanics problems
gmp007/Phonopy-Spectroscopy
A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
gmp007/pyband
band plot using python matplotlib
gmp007/pylada-defects
A computational framework to automate point defect calculations
gmp007/q-e
Mirror of the Quantum ESPRESSO repository
gmp007/QC_Tools
This small repository provides functionality for calculating the charge transfer integrals between two molecules.
gmp007/SciFortran
A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)
gmp007/scripts
General post-processing scripts used for my research
gmp007/spinw
SpinW Matlab library for spin wave calculation
gmp007/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
gmp007/ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
gmp007/vasp
New ASE compliant Python interface to VASP
gmp007/VASP-plot-modes
Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP
gmp007/VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
gmp007/VASPsol
Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/