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Theoretical and Computational Chemistry

Working Paper

Materials discovery for high-temperature, clean-energy applications using graph neural network models of vacancy defects and free-energy calculations

Matthew Witman, Anuj Goyal, Tadashi Ogitsu, Anthony McDaniel, Stephan Lany

Version 2 posted 06 January 2023

1,917

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Energy

Working Paper

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Matthew Witman, Sanliang Ling, Matthew Wadge, Anis Bouzidi, Nayely Pineda-Romero, Rebecca Clulow, Gustav Ek, Jeffery Chames, Emily Allendorf, Sapan Agarwal, Mark Allendorf, Gavin Walker, David Grant, Martin Sahlberg, Claudia Zlotea, Vitalie Stavila

Version 1 posted 01 December 2022

459

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Energy

Working Paper

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Matthew Witman, Gustav Ek, Sanliang Ling, Jeffery Chames, Sapan Agarwal, Justin Chuan-Chi Wong, Mark Allendorf, Martin Sahlberg, Vitalie Stavila

Version 1 posted 04 February 2021

939

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1

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Materials Science

Working Paper

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf

Version 1 posted 27 August 2020

376

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Theoretical and Computational Chemistry

Working Paper

Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications

Lauren Way, Catalin Spataru, Reese Jones, Dallas Trinkle, Andrew Rowberg, Joel Varley, Robert Wexler, Christopher Smyth, Tyra Douglas, Sean Bishop, Elliot Fuller, Anthony McDaniel, Stephan Lany, Matthew Witman

Version 1 posted 28 August 2024

282

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Energy

Working Paper

Phase diagrams of alloys and their hydrides via on-lattice graph neural networks and limited training data

Matthew Witman, Norman Bartelt, Sanliang Ling, Pinwen Guan, Lauren Way, Mark Allendorf, Vitalie Stavila

Version 1 posted 21 November 2023

387

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Materials Chemistry

Working Paper

A Bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co- Design

Matthew Witman, Kriston Brooks, Samuel Sprik, Brandon Wood, Tae Wook Heo, Keith G. Ray, L. E. Klebanoff, Austin Acosta, Vitalie Stavila, Mark D. Allendorf

Version 1 posted 22 July 2024

79

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Materials Science

Working Paper

MatFold: systematic insights into materials discovery models' performance through standardized cross-validation protocols

Matthew Witman, Peter Schindler

Version 1 posted 07 August 2024

190

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Energy

Working Paper

Thermodynamic modeling of complex solid solutions in the Lu-H-N system via graph neural network accelerated Monte Carlo simulations

Pinwen Guan, Catalin Spataru, Vitalie Stavila, Reese Jones, Peter Sharma, Matthew Witman

Version 1 posted 19 August 2024

127

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Energy

Working Paper

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage

Xinyi Wang, Peng Peng, Matthew Witman, Vitalie Stavila, Mark Allendorf, Hanna Breunig

Version 1 posted 03 October 2024

168

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10 results in Matthew Witman in Authors: Matthew Witman

Materials discovery for high-temperature, clean-energy applications using graph neural network models of vacancy defects and free-energy calculations

Towards Pareto optimal high entropy hydrides via data-driven materials discovery

Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Defect diffusion graph neural networks for materials discovery in high-temperature, clean energy applications

Phase diagrams of alloys and their hydrides via on-lattice graph neural networks and limited training data

A Bulk vs. Nanoscale Hydrogen Storage Paradox Revealed by Material-System Co- Design

MatFold: systematic insights into materials discovery models' performance through standardized cross-validation protocols

Thermodynamic modeling of complex solid solutions in the Lu-H-N system via graph neural network accelerated Monte Carlo simulations

Technoeconomic Insights into Metal Hydrides for Stationary Hydrogen Storage

10 results in Authors: Matthew Witman