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Materials Chemistry

Working Paper

Computational screening for clathrates among predicted crystal structures

Jonas Nyman, Graeme M. Day, Peter Ahlström

Version 1 posted 28 June 2024

157

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Theoretical and Computational Chemistry

Working Paper

Large-scale parameter estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation

David Bowskill, Benjamin Tan, Adam Keates, Isaac Sugden, Claire Adjiman, Constantinos Pantelides

Version 1 posted 21 August 2024

176

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Materials Chemistry

Working Paper

Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes

Christopher R. Taylor, Patrick W. V. Butler, Graeme Day

Version 1 posted 20 May 2024

297

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Materials Chemistry

Working Paper

The effect of [n]-helicene length on crystal packing

Julia Schmidt, Emma Wolpert, Grace Sparrow, Erin Johnson, Kim Jelfs

Version 1 posted 11 August 2023

185

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Inorganic Chemistry

Working Paper

CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials

Wei Nong, Ruiming Zhu, Kedar Hippalgaonkar

Version 1 posted 08 August 2024

227

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Theoretical and Computational Chemistry

Working Paper

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Aaron Nessler, Okimasa Okada, Yuya Kinoshita, Koki Nishimura, Hiroomi Nagata, Kaori Fukuzawa, Etsuo Yonemochi, Michael Schnieders

Version 1 posted 03 November 2023

170

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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

251

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Materials Chemistry

Working Paper

Introducing chirality in porous organic cages through solid-state interactions

Emma Wolpert, Kim Jelfs

Version 1 posted 03 July 2024

167

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Approaches for Determining Molecular Packing of Organic Semiconductors: Toward Accurate Crystal Structure Prediction

Takuya Seki, Yudai Shinozaki, Ryosuke Ito, Shunsuke Sato, Jun Takeya, Toshihiro Okamoto, Go Watanabe

Version 2 posted 11 November 2024

144

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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

788

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1

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41 results in crystal structure prediction in Keywords: crystal structure prediction

Computational screening for clathrates among predicted crystal structures

Large-scale parameter estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation

Predictive crystallography at scale: mapping, validating, and learning from 1,000 crystal energy landscapes

The effect of [n]-helicene length on crystal packing

CrySPR: A Python interface for implementation of crystal structure pre-relaxation and prediction using machine-learning interatomic potentials

Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path

Predicting spinel solid solutions using a random atom substitution method

Introducing chirality in porous organic cages through solid-state interactions

Machine Learning Approaches for Determining Molecular Packing of Organic Semiconductors: Toward Accurate Crystal Structure Prediction

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

41 results in Keywords: crystal structure prediction