Sep 56 minMachine learningA Step-by-Step Tutorial and Introduction to SISSO - Feature Selection MethodA Step-by-Step Tutorial for SISSO (Sure Independence Screening and Sparsifying Operator)
Aug 252 minComputational Modeling TutorialsConstrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during RelaxationFixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...
Aug 172 minVisualize XDATCAR Using Material StudioThe VASP output file, XDATCAR, contains the ionic configuration of the system after a specified number of ionic steps. This file is...
Jul 181 minComputational Modeling TutorialsHigh-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 153 minComputational Modeling TutorialsCompile VASPsol codes into VASPVASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...
Jun 15 minComputational Modeling TutorialsTransition State search using CI-NEB by VASP-VTSTThe transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...