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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.

mechviz

mpinterfaces

Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and without ligands/solvents).

msolve

Open source numerical solver for computational mechanics problems

mstar

Effective mass calculation with DFT

multifidelity_gpdnn

openai-cookbook

Examples and guides for using the OpenAI API

optical-modeling

Optical Modeling (Transfer Matrix): Modeling the light propogation, light absorption, transmission, and reflection in a multi-layer thin-film stack and current in solar cells.

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

phasegoupdate

PHASEGO: A toolkit for automatic calculation and plot of phase diagram

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

pyband

band plot using python matplotlib

pydata-book

Materials and IPython notebooks for "Python for Data Analysis" by Wes McKinney, published by O'Reilly Media

pylada-defects

A computational framework to automate point defect calculations

q-e

Mirror of the Quantum ESPRESSO repository

qc_tools

This small repository provides functionality for calculating the charge transfer integrals between two molecules.

quantum-espresso

Personal fork of [Quantum Espresso](http://www.quantum-espresso.org/)

scifortran

A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)

scripts

General post-processing scripts used for my research

shockley-queisser-quantumefficiency

Calculation and visualization tools for theoretical solar cell efficiencies based on the Shockley Queisser limit with options to change temperature, light intensity, and radiative efficiency

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

snaxs

Simulating Neutron And X-ray Scans; a tool for condensed-matter scientists studying phonons using neutron scattering

spinw

SpinW Matlab library for spin wave calculation

supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.

tensoir

[CVPR 2023] TensoIR: Tensorial Inverse Rendering

ts-tbt-sisl-tutorial

Tutorials for the sisl-TBtrans-TranSiesta suite

v2db

V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

vasp

New ASE compliant Python interface to VASP

vasp-plot-modes

Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP