8 citations · 15 across the 3 of their papers we have counts for
3 papers · 1 filter
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
Brook Wander, Muhammed Shuaibi, John R. Kitchin +2
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural networ…
Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
Matthew Horton, Jimmy-Xuan Shen, Jordan Burns +21
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way.…
Catlas: an automated framework for catalyst discovery demonstrated for direct syngas conversion
Brook Wander, Kirby Broderick, Zachary W. Ulissi
Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces…