Borna Zandkarimi's repositories
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.
jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design
ptsn-sio2
PtSn/SiO2 clusters with and without CO
non-Arrhenius
Non-Arrhenius behavior of ensemble of isomers in catalysis
GroupWiki
Directory of Input Files for the group
Scripts
Useful scripts that can be used for various computational software
QC-basics
Simple and Essential Codes in Quantum Computing
HF
A simple HF code
DMET
DMET and one-shot DMET codes
CISD
A simple CISD code
BFGS
Broyden-Fletcher-Goldfarb-Shanno update of inverse Hessian
scaling-Pt-ORR
Pt, Pt2, Pt3, Pt4, Pt5, Pt6, Pt5/graphene
pt4sn3-al2o3
pt4sn3/al2o3, c2h4/pt4sn3/al2o3
xanes-structs
Cu5O5/UNCD, Cu5O3/UNCD, Cu4Ox/Al2O3 (x=2–5)
sklearn
Data & Code associated with my tutorial on the sci-kit learn machine learning library in python
PGOPT
Parallel global optimization of gas phase and surface systems