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formation energy

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3 results in Keywords: formation energy

Materials Science

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Ryan Kingsbury, Andrew S. Rosen, Ayush S. Gupta, Jason Munro, Shyue Ping Ong, Anubhav Jain, Shyam Dwaraknath, Matthew K. Horton, Kristin A. Persson

Version 1 posted 04 March 2022

456

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1

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Materials Chemistry

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, Kristin Persson

Version 2 posted 14 September 2021

1,791

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1

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Theoretical and Computational Chemistry

Machine Learning Prediction of Thermodynamic Stability and Electronic Properties of 2D Layered Conductive Metal-Organic Frameworks

Zeyu Zhang, Yuliang Shi, Farnaz A. Shakib

Version 1 posted 02 April 2024

315

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