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!

Sep 5, 20236 min

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)

Aug 25, 20232 min

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...

Aug 17, 20232 min

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...

Jul 18, 20231 min

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...

Jun 15, 20233 min

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...

Jun 1, 20235 min

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...