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.
C. Richard A. Catlow
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Generative Adversarial Networks for Crystal Structure Prediction [PDF]
ACS Central Science, 2020 The constant demand for new functional materials calls for efficient strategies to accelerate the materials design and discovery. In addressing this challenge, machine learning generative models can offer promising opportunities since they allow for the continuous navigation of chemical space via low dimensional latent spaces. In this work, we employ a
Sungwon Kim +4 more
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End‐to‐End Crystal Structure Prediction from Powder X‐Ray Diffraction [PDF]
Advanced SciencePowder X‐ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most automated method only achieved at coarse‐grained level. The more difficult and
Qingsi Lai +11 more
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Crystal structure prediction by combining graph network and optimization algorithm [PDF]
Nature Communications, 2022 Predicting crystal structure prior to experimental synthesis is highly desirable. Here the authors propose a machine-learning framework combining graph network and optimization algorithms for crystal structure prediction, which is about three orders of ...
Guanjian Cheng +2 more
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Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials [PDF]
Molecules, 2022 The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations.
Yan Liu +5 more
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Evolutionary Algorithm-Based Crystal Structure Prediction of CuxZnyOz Ternary Oxides [PDF]
Molecules, 2023 Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides.
Mikhail S. Kuklin, Antti J. Karttunen
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How crystal structure prediction can impact small-molecule pharmaceutical development: past examples, success stories, and future prospects. [PDF]
Structural DynamicsThe impact of crystal structure prediction on the development of small-molecule pharmaceutical products cannot be overstated. The choice of a thermodynamically metastable crystal structure as the lead development form, and the unexpected appearance of a ...
Luca Iuzzolino
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Accelerating Crystal Structure Prediction with Machine Learning Forcefields [PDF]
Structural DynamicsLong-standing methods in materials simulation can now generally predict crystalline structure for near-/stable materials with high accuracy, and independently of local materials chemistry.
Aaron D Kaplan
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Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation [PDF]
Nature CommunicationsOrganic molecular crystals offer a broad spectrum of potential applications. The vast number of possible molecules is both an opportunity and a challenge, because of the prohibitive expense of exhaustively searching chemical space to find novel molecules
Jay Johal, Graeme M. Day
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Crystal Structure Prediction of Binary Alloys via Deep Potential [PDF]
Frontiers in Chemistry, 2020 Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or ...
Haidi Wang +4 more
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