bzkarimi

VASP

Practical guide on how to use VASP

Scripts

Useful scripts that can be used for various computational software

XANES

A practical guide on how to use FDMNES software to do XANES

HF

A simple HF code

Materials-Design

ML-Projects

sintering

Sintering via Ostwald Ripening

VQE

Variational Quantum Eigensolver (VQE)

BFGS

Broyden-Fletcher-Goldfarb-Shanno update of inverse Hessian

CISD

A simple CISD code

Electronic-Structure

Quantum-Computing

DMET

DMET and one-shot DMET codes

GroupWiki

Directory of Input Files for the group

jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design

ML-chem-workshop

non-Arrhenius

Non-Arrhenius behavior of ensemble of isomers in catalysis

PGOPT

Parallel global optimization of gas phase and surface systems

pt4sn3-al2o3

pt4sn3/al2o3, c2h4/pt4sn3/al2o3

ptsn-sio2

PtSn/SiO2 clusters with and without CO

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.

QC-basics

Simple and Essential Codes in Quantum Computing

scaling-Pt-ORR

Pt, Pt2, Pt3, Pt4, Pt5, Pt6, Pt5/graphene

sklearn

Data & Code associated with my tutorial on the sci-kit learn machine learning library in python

xanes-structs

Cu5O5/UNCD, Cu5O3/UNCD, Cu4Ox/Al2O3 (x=2–5)