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Materials Informatics
出版済み 3-5週間でお届けいたします。
マテリアルズ・インフォマティクス Methods, Tools, and Applications Publisher: VCH ISBN: 9783527341214 Cover: HARDCOVER Date: 2019年10月 こちらの商品は学校・法人様向け（機関契約）のオンラインブック版がございます。 オンラインブックの価格、納期につきましては弊社営業員または当ECサイトよりお問い合わせください。  DESCRIPTION Provides everything readers need to know for applying the power of informatics to materials science There is a tremendous interest in materials informatics and application of data mining to materials science. This book is a one-stop guide to the latest advances in these emerging fields. Bridging the gap between materials science and informatics, it introduces readers to up-to-date data mining and machine learning methods. It also provides an overview of state-of-the-art software and tools. Case studies illustrate the power of materials informatics in guiding the experimental discovery of new materials. Materials Informatics: Methods, Tools and Applications is presented in two parts?Methodological Aspects of Materials Informatics and Practical Aspects and Applications. The first part focuses on developments in software, databases, and high-throughput computational activities. Chapter topics include open quantum materials databases; the ICSD database; open crystallography databases; and more. The second addresses the latest developments in data mining and machine learning for materials science. Its chapters cover genetic algorithms and crystal structure prediction; MQSPR modeling in materials informatics; prediction of materials properties; amongst others. -Bridges the gap between materials science and informatics -Covers all the known methodologies and applications of materials informatics -Presents case studies that illustrate the power of materials informatics in guiding the experimental quest for new materials -Examines the state-of-the-art software and tools being used today Materials Informatics: Methods, Tools and Applications is a must-have resource for materials scientists, chemists, and engineers interested in the methods of materials informatics. TABLE OF CONTENTS 1 Crystallography Open Database: History, Development, and Perspectives 1 2 The Inorganic Crystal Structure Database (ICSD): A Tool for Materials Sciences 41 3 Pauling File: Toward a Holistic View 55 4 From Topological Descriptors to Expert Systems: A Route to Predictable Materials 107 5 A High-Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database 149 6 Modeling Materials Quantum Properties with Machine Learning 171 7 Automated Computation of Materials Properties 181 8 Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery 223 9 Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation 253 Index 289
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