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!

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...

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

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

Getting Started with AWS EC2: Connecting to Your Instance with Xshell - A Beginner's Guide

Amazon Elastic Compute Cloud, commonly known as EC2, is a fundamental component of Amazon Web Services (AWS), the cloud-computing...

Poster - 2022 AIChE - Computational and AI-Guided Catalyst Design for Energy & Sustainability

If you found this poster helpful, consider joining our community by making a donation. Your support will enable me to continue creating...

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...

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