Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Quantifying Chemical Structure and Atomic Energies in Amorphous Silicon
  Networks   Amorphous materials are coming within reach of realistic computer
simulations, but new approaches are needed to fully understand their intricate
atomic structures. Here, we show how machine-learning (ML)-based techniques can
give new, quantitative chemical insight into the atomic-scale structure of
amorphous silicon (a-Si). Based on a similarity function ("kernel"), we define
a structural metric that unifies the description of nearest- and
next-nearest-neighbor environments in the amorphous state. We apply this to an
ensemble of a-Si networks, generated in melt-quench simulations with an
ML-based interatomic potential, in which we tailor the degree of ordering by
varying the quench rates down to $10^{10}$ K/s (leading to a structural model
that is lower in energy than the established WWW network). We then show how
"machine-learned" atomic energies permit a chemical interpretation, associating
coordination defects in a-Si with distinct energetic stability regions. The
approach is straightforward and inexpensive to apply to arbitrary structural
models, and it is therefore expected to have more general significance for
developing a quantitative understanding of the amorphous state.

15
The categories of this paper are: nucl-ex
34
The categories of this paper are: chem-ph
26
The categories of this paper are: bayes-an
10
The categories of this paper are: q-bio
24
The categories of this paper are: dg-ga
30
The categories of this paper are: q-alg
31
The categories of this paper are: ao-sci
14
The categories of this paper are: math-ph
19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
23
The categories of this paper are: solv-int
25
The categories of this paper are: patt-sol
33
The categories of this paper are: plasm-ph
1
The categories of this paper are: cs
32
The categories of this paper are: atom-ph
27
The categories of this paper are: comp-gas