Asif-Iqbal-Bhatti

Crystal_deformation_StrainVsEnergy

Deforming crystal (lagrangian strain) for VASP

Fortran-code-to-solve-Schrodinger-equation

Fortran code to solve Schrodinger equation: Solution to Hydrogen & Helium atom by INTEL LAPACK subroutines

Graphene

Simple scripts to generate Graphene structure

High-Entropy-Alloys

Generate random alloys and compute various properties

Madelung-potential

calculate madelung potential from VASP CONTCAR file

Metal-Organic-Framework

A code to generate MOFs structure with a specific structure design

Nudge-Elastic-band-VASP

NEB technique for HEAs

phd-thesis-template

A LaTeX / XeLaTeX / LuaLaTeX PhD thesis template for Cambridge University Engineering Department (CUED)

SchNetModel1.0_on_MaterialProjectDatabase

SchNetPack Model on Material Project Database

Script-to-extract-various-properties-from-VASP-OUTCAR-file

Scripts to extract various properties from VASP OUTCAR file

Asif-Iqbal-Bhatti/High-Entropy-Alloys

Generate random alloys and compute various properties

Asif-Iqbal-Bhatti/Script-to-extract-various-properties-from-VASP-OUTCAR-file

Scripts to extract various properties from VASP OUTCAR file

Asif-Iqbal-Bhatti/Madelung-potential

calculate madelung potential from VASP CONTCAR file

Asif-Iqbal-Bhatti/Nudge-Elastic-band-VASP

NEB technique for HEAs

Asif-Iqbal-Bhatti/Crystal_deformation_StrainVsEnergy

Deforming crystal (lagrangian strain) for VASP

Asif-Iqbal-Bhatti/SchNetModel1.0_on_MaterialProjectDatabase

SchNetPack Model on Material Project Database

Asif-Iqbal-Bhatti/AsifIqbal_CV

Asif Iqbal Resume

Asif-Iqbal-Bhatti/atomman

Atomistic Manipulation Toolkit

Asif-Iqbal-Bhatti/atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

Asif-Iqbal-Bhatti/CatKit

General purpose tools for high-throughput catalysis

Asif-Iqbal-Bhatti/catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

Asif-Iqbal-Bhatti/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Asif-Iqbal-Bhatti/dftbplus

DFTB+ general package for performing fast atomistic simulations

Asif-Iqbal-Bhatti/Elastic

A module for ASE for elastic constants calculation.

Asif-Iqbal-Bhatti/excitingscripts

Asif-Iqbal-Bhatti/manim

Animation engine for explanatory math videos

Asif-Iqbal-Bhatti/matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

Asif-Iqbal-Bhatti/matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

Asif-Iqbal-Bhatti/matgl

Graph deep learning library for materials

Asif-Iqbal-Bhatti/matscipy

Materials science with Python at the atomic-scale

Asif-Iqbal-Bhatti/Neural-Network-Models-for-Chemistry

A collection for Nerual Network Models for chemistry

Asif-Iqbal-Bhatti/pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

Asif-Iqbal-Bhatti/pyscal

Python library written in C++ for calculation of local atomic structural environment

Asif-Iqbal-Bhatti/SHRY

Asif-Iqbal-Bhatti/simple-dftd3

reimplementation of the DFT-D3 program

Asif-Iqbal-Bhatti/sqsgenerator

A command line tool written in Python/Cython for finding optimized SQS structures

Asif-Iqbal-Bhatti/sumo

Heavyweight plotting tools for ab initio calculations

Asif-Iqbal-Bhatti/supercell

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

Asif-Iqbal-Bhatti/Tensor-Puzzles

Solve puzzles. Improve your pytorch.

Asif-Iqbal-Bhatti/tikz

Random collection of standalone TikZ images