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Physical Chemistry

Working Paper

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day

Version 1 posted 03 June 2020

543

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Organic Chemistry

Working Paper

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Seyed Mohamad Moosavi, Henglu Xu, Linjiang Chen, Andrew I. Cooper, Berend Smit

Version 1 posted 07 February 2020

527

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Physical Chemistry

Working Paper

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

David McDonagh, Chris-Kriton Skylaris, Graeme Day

Version 1 posted 14 January 2019

576

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Theoretical and Computational Chemistry

Working Paper

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Jack Yang, Sandip De, Joshua E Campbell, Sean Li, Michele Ceriotti, Graeme Day

Version 2 posted 27 April 2018

1,076

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Materials Chemistry

Working Paper

Predicting spinel solid solutions using a random atom substitution method

Robert Dickson, Troy Manning, Edwin Raj, Jonathan Booth, Matthew Rosseinsky, Matthew Dyer

Version 1 posted 02 March 2022

239

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

752

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1

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Physical Chemistry

Working Paper

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Chi Y. Cheng, Josh E. Campbell, Graeme Day

Version 1 posted 30 January 2020

727

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Theoretical and Computational Chemistry

Working Paper

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Makito Takagi, Satoshi Maeda

Version 1 posted 13 April 2020

368

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Theoretical and Computational Chemistry

Working Paper

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Nicholas Francia, Louise Price, Matteo Salvalaglio

Version 1 posted 10 May 2021

274

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Materials Chemistry

Working Paper

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Shiyue Yang, Graeme Day

Version 1 posted 17 November 2021

469

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Refine Search

35 results in Crystal Structure Prediction in Keywords: Crystal Structure Prediction

Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Geometric Landscapes for Material Discovery within Energy-Structure-Function Maps

Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction

Large–Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Predicting spinel solid solutions using a random atom substitution method

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Evolutionary Chemical Space Exploration for Functional Materials: Computational Organic Semiconductor Discovery

Global Search for Structures of Carbon Crystal Under Ultrahigh Pressure

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

35 results in Keywords: Crystal Structure Prediction