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Entropy based fingerprint for local crystalline order
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2017-09-21
Pablo M. Piaggi, Michele Parrinello

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 local enthalpy, this fingerprint acquires an even finer resolution and it is capable of discriminating between different crystal structures.

中文翻译:

基于熵的局部晶序指纹

我们引入了一种新的指纹,可以区分液体状和固体状原子环境。该指纹基于投射到单个原子上的熵的近似表达式。当与局部焓结合时,该指纹可获得更高的分辨率,并且能够区分不同的晶体结构。
更新日期:2017-09-21
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