Ulian Gianfranco, Valdrè Giovanni
Department of Biological, Geological and Environmental Sciences, University of Bologna, Piazza di Porta San Donato 1, Bologna, 40126, Italy.
J Appl Crystallogr. 2022 Feb 10;55(Pt 2):386-396. doi: 10.1107/S1600576722000085. eCollection 2022 Apr 1.
Mineralogy, petrology and materials science are fundamental disciplines not only for the basic knowledge and classification of solid phases but also for their technological applications, which are becoming increasingly demanding and challenging. Characterization and design of materials are of utmost importance and usually need knowledge of the thermodynamics and mechanical stability of solids. Alongside well known experimental approaches, in recent years the advances in both quantum mechanical methods and computational power have placed theoretical investigations as a complementary useful and powerful tool in this kind of study. In order to aid both theoreticians and experimentalists, an open-source Python-based software, , has been developed. provides a fast, flexible, easy-to-use and extensible platform for calculating the thermodynamics and elastic behavior of crystalline solid phases, starting from both experimental and data.
矿物学、岩石学和材料科学不仅是关于固相基础知识和分类的基础学科，也是关于其技术应用的基础学科，而这些技术应用的要求和挑战正日益增加。材料的表征和设计至关重要，通常需要了解固体的热力学和机械稳定性。除了众所周知的实验方法外，近年来量子力学方法和计算能力的进步使理论研究成为这类研究中一种有用且强大的补充工具。为了帮助理论家和实验家，已经开发了一种基于Python的开源软件， 。 提供了一个快速、灵活、易于使用且可扩展的平台，用于从实验数据和 数据出发计算晶体固相的热力学和弹性行为。
