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The 7th Blind Test of CSP Methods: Triumphs, Challenges and Insights [PDF]
Structural DynamicsCrystalline forms are of high interest to industry and academia alike for the exquisite control they confer over physicochemical properties affecting functional material performance, the quality, safety and efficacy of medicines, as well as their ...
Susan M Reutzel-Edens, Lily M Hunnisett
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Chemically directed structure evolution for crystal structure prediction [PDF]
Physical Chemistry Chemical Physics, 2020 The chemically directed structure evolution method uses chemical models to quantify the environment of atoms and vacancy sites in a crystal structure with that information used to inform how to modify the structure for crystal structure prediction.
Paul M. Sharp +4 more
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Adaptive Genetic Algorithm for Crystal Structure Prediction [PDF]
, 2013 We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This strategy increases
Ho, K. M. +8 more
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Topological Crystal Structure Prediction
, 2023 Abstract Organic molecular crystals constitute a class of materials of critical importance in numerous industries. Despite the ubiquity of these systems, our ability to predict molecular crystal structures starting only from a two-dimensional diagram of the constituent compound(s) remains a significant challenge.
Mark Tuckerman, Nikolaos Galanakis
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Reinforcement Learning in Crystal Structure Prediction
Digital Discovery, 2023 Crystal Structure Prediction (CSP) is a fundamental computational problem in materials science. Basin-hopping is a prominent CSP method that combines global Monte Carlo sampling to search over candidate trial structures with local energy minimisation of these candidates.
Elena Zamaraeva +9 more
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npj Computational Materials, 2023 A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal structure. The atomic positions combined should result in a system located in, or close to, an energy
Adam Carlsson +2 more
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RosettaBackrub--a web server for flexible backbone protein structure modeling and design. [PDF]
, 2010 The RosettaBackrub server (http://kortemmelab.ucsf.edu/backrub) implements the Backrub method, derived from observations of alternative conformations in high-resolution protein crystal structures, for flexible backbone protein modeling.
Friedland, Gregory F +4 more
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Applied Symmetry for Crystal Structure Prediction
, 2019 This thesis presents an original open-source Python package called PyXtal (pronounced pi-crystal ) that generates random symmetric crystal structures for use in crystal structure prediction (CSP).
Fredericks, Scott William
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Structure of d(TGCGCA)(2) and a comparison with other DNA Hexamers [PDF]
, 1998 The X-ray crystal structure of d(TGCGCA)(2) has been determined at 120 K to a resolution of 1.3 Angstrom. Hexamer duplexes, in the Z-DNA conformation, pack in an arrangement similar to the 'pure spermine form' [Egli et al. (1991). Biochemistry, 30, 11388-
Brannigan, J.A. +6 more
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Predicting polymeric crystal structures by evolutionary algorithms [PDF]
The Journal of Chemical Physics, 2014 The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search
Zhu, Qiang +3 more
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