Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!

A Step-by-Step Tutorial and Introduction to SISSO - Feature Selection Method

A Step-by-Step Tutorial for SISSO (Sure Independence Screening and Sparsifying Operator)

Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

Visualize XDATCAR Using Material Studio

The VASP output file, XDATCAR, contains the ionic configuration of the system after a specified number of ionic steps. This file is...

High-throughput Computational Modeling Toolkits (continue to update)

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Compile VASPsol codes into VASP

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

Transition State search using CI-NEB by VASP-VTST

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...