Results 241 to 250 of about 359,528 (286)

Collaborative crystal structure prediction

Expert Systems with Applications, 2016
Machine learning based crystal structure prediction algorithms are proposed.Ionic substitution probabilities are refined by matrix factorization techniques.Using priors for implicit chemical property, probability model is further revised. The prediction of crystal structures is one of the most essential challenges in designing novel functional ...
Sangheum Hwang, Jiho Yoo, Chanhee Lee, Sang Hyun Lee   +3 more
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Optimality guarantees for crystal structure prediction

Nature, 2023
Crystalline materials enable essential technologies, and their properties are determined by their structures. Crystal structure prediction can thus play a central part in the design of new functional materials1,2. Researchers have developed efficient heuristics to identify structural minima on the potential energy surface3-5. Although these methods can
Vladimir V. Gusev, Duncan Adamson, Argyrios Deligkas, Dmytro Antypov, Christopher M. Collins, Piotr Krysta, Igor Potapov, George R. Darling, Matthew S. Dyer, Paul Spirakis, Matthew J. Rosseinsky   +10 more
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Prediction of crystal structures

Journal of the Chemical Society, Dalton Transactions, 1996
The atom–atom potential method has been demonstrated to quantify intermolecular interactions in molecular crystals of organometallic compounds. A sufficiently general minimization program with a robust steepest-descent algorithm has been used successfully to show that experimentally determined crystal structures correspond to energy minima.
Martin U. Schmidt, Ulli Englert
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Crystal Structure Prediction via Deep Learning

Journal of the American Chemical Society, 2018
We demonstrate the application of deep neural networks as a machine-learning tool for the analysis of a large collection of crystallographic data contained in the crystal structure repositories. Using input data in the form of multiperspective atomic fingerprints, which describe coordination topology around unique crystallographic sites, we show that ...
Kevin Ryan, Jeff Lengyel, Michael Shatruk   +2 more
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Crystal structure prediction of magnetic materials

Journal of Physics: Condensed Matter, 2020
We present a methodology to predict magnetic systems using ab initio methods. By employing crystal structure method and spin-polarized calculations, we explore the relation between crystalline structures and their magnetic properties. In this work, testbed cases of transition metal alloys (FeCr, FeMn, FeCo and FeNi) are study in the ferromagnetic case.
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Crystal structure prediction from first principles

Nature Materials, 2008
The prediction of structure at the atomic level is one of the most fundamental challenges in condensed matter science. Here we survey the current status of the field and consider recent developments in methodology, paying particular attention to approaches for surveying energy landscapes.
Scott M, Woodley, Richard, Catlow
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Crystal structure prediction of rigid molecules

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2016
A non-polarizable force field based on atomic multipoles fit to reproduce experimental crystal properties andab initiogas-phase dimers is described. The Ewald method is used to calculate both long-range electrostatic and 1/r6dispersion energies of crystals.
Dennis M, Elking, Laszlo, Fusti-Molnar, Anthony, Nichols   +2 more
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Are crystal structures predictable?

Chemical Communications, 2003
The one-word answer to the title question is still “No”, although at certain levels of discussion a “Maybe”, or even a conditional “Yes”, may be entertained as possible responses.
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Crystal Structure Prediction Meets Artificial Intelligence

The Journal of Physical Chemistry Letters
Crystal structure prediction (CSP) represents a fundamental research frontier in computational materials science and chemistry, aiming to predict thermodynamically stable periodic structures from given chemical compositions. Traditional methods often face challenges such as high computational costs and local minima trapping.
Zian Chen, Zijun Meng, Tao He, Haichao Li, Jian Cao, Lina Xu, Hongping Xiao, Yueyu Zhang, Xiao He, Guoyong Fang   +9 more
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Systematic prediction of crystal structures

Chemical Physics Letters, 2001
A generally applicable and systematic prediction of crystal structures and their properties has been an important goal of crystallography and materials science. Here we present such a general and systematic approach. This approach is based on a combination of graph theory with quantum mechanics.
Björn Winkler, Chris J. Pickard, Victor Milman, Georg Thimm   +3 more
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