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CALYPSO: A method for crystal structure prediction [PDF]
Computer Physics Communications, 2012 We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g.
Yanchao Wang, Jian Lv, Li Zhu
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Crystal structure prediction: achievements and opportunities. [PDF]
IUCrJ, 2023 This editorial gives gives an update on the current status of crystal structure prediction and its opportunities and challenges.
Catlow CRA.
europepmc +5 more sources
Structure prediction of crystals, surfaces and nanoparticles [PDF]
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2020 We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning.
Woodley, SM, Day, GM, Catlow, R
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Crystal Structure Prediction of Energetic Materials [PDF]
Crystal Growth & Design, 2023 The synthesis and experimental testing of energetic materials can be hazardous, but their many industrial and military applications necessitate their constant research and development. We evaluate computational methods for predicting the crystal structures of energetic molecular organic crystals from their molecular structure as a first step in ...
Joseph E. Arnold, Graeme M. Day
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The seventh blind test of crystal structure prediction: structure generation methods [PDF]
Acta Crystallographica Section B: Structural Science, Crystal Engineering and MaterialsDetlef W M Hofmann +2 more
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Reinforcement Learning in Crystal Structure Prediction
Digital Discovery, 2023 Reinforcement learning accelerates crystal structure prediction by learning a dynamic policy to maximise the reward for exploring new crystal structures.
Elena Zamaraeva +9 more
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On the Hardness of Energy Minimisation for Crystal Structure Prediction [PDF]
Fundamenta Informaticae, 2020 Crystal Structure Prediction (CSP) is one of the central and most challenging problems in materials science and computational chemistry. In CSP, the goal is to find a configuration of ions in 3D space that yields the lowest potential energy. Finding an efficient procedure to solve this complex optimisation question is a well known open problem.
Duncan Adamson +3 more
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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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Crystal structure prediction from first principles: The crystal structures of glycine [PDF]
Chemical Physics Letters, 2015 Here we present the results of our unbiased searches of glycine polymorphs obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso.
Lund, Albert M. +4 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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