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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)

Sep 5, 20236 min read

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

Aug 25, 20232 min read

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

Aug 17, 20232 min read

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

Jul 18, 20231 min read

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

Jun 15, 20233 min read

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

Jun 1, 20235 min read