Crystal structure representations for machine learning models of formation energies

Lindmaa, Alexander; von Lilienfeld, O. Anatole; Armiento, Rickard; Faber, Felix A.

doi:10.1002/qua.24917

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Crystal structure representations for machine learning models of formation energies

Author(s): Felix Faber , Alexander Lindmaa , O. Anatole von Lilienfeld , Rickard Armiento

Publication date Created: August 15 2015

Publication date (Print): August 15 2015

Journal: International Journal of Quantum Chemistry

Publisher: Wiley-Blackwell

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John P Perdew, Kieron Burke, Matthias Ernzerhof (1997)

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Ridge Regression: Biased Estimation for Nonorthogonal Problems

Arthur E. Hoerl, Robert Kennard (1970)

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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

Matthias Ernzerhof, Gustavo Scuseria (1999)

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Journal

Title: International Journal of Quantum Chemistry

Abbreviated Title: Int. J. Quantum Chem.

Publisher: Wiley-Blackwell

ISSN: 00207608

Publication date Created: August 15 2015

Publication date (Print): August 15 2015

Volume: 115

Issue: 16

Pages: 1094-1101

Article

DOI: 10.1002/qua.24917

SO-VID: 55968445-86bd-4eff-bb26-3fe1b82bc9a6

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http://doi.wiley.com/10.1002/tdm_license_1.1

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Crystal structure representations for machine learning models of formation energies

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Most cited references 23

Generalized Gradient Approximation Made Simple

Ridge Regression: Biased Estimation for Nonorthogonal Problems

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

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