指纹(计算)
熵(时间箭头)
焓
统计物理学
晶体结构
化学
模式识别(心理学)
人工智能
生物系统
计算机科学
结晶学
物理
热力学
生物
作者
Pablo M. Piaggi,Michele Parrinello
摘要
We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with a local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.
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