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論文資訊
- 類型：已發表論文
- 日期：2022-11-16
摘要
The realization of novel technological opportunities given by 計算 and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic -Flow Framework for Materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily -used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, 熱力學, and thermomechanical properties in addition to the modeling of complex materials, such as high-熵 ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tol
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