Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Band gap prediction for large organic crystal structures with machine
  learning   Machine-learning models are capable of capturing the structure-property
relationship from a dataset of computationally demanding ab initio
calculations. Over the past two years, the Organic Materials Database (OMDB)
has hosted a growing number of calculated electronic properties of previously
synthesized organic crystal structures. The complexity of the organic crystals
contained within the OMDB, which have on average 82 atoms per unit cell, makes
this database a challenging platform for machine learning applications. In this
paper, the focus is on predicting the band gap which represents one of the
basic properties of a crystalline materials. With this aim, a consistent
dataset of 12 500 crystal structures and their corresponding DFT band gap are
released, freely available for download at https://omdb.mathub.io/dataset. An
ensemble of two state-of-the-art models reach a mean absolute error (MAE) of
0.388 eV, which corresponds to a percentage error of 13% for an average band
gap of 3.05 eV. Finally, the trained models are employed to predict the band
gap for 260 092 materials contained within the Crystallography Open Database
(COD) and made available online so that the predictions can be obtained for any
arbitrary crystal structure uploaded by a user.

30
The categories of this paper are: q-alg
27
The categories of this paper are: comp-gas
34
The categories of this paper are: chem-ph
19
The categories of this paper are: eess
32
The categories of this paper are: atom-ph
26
The categories of this paper are: bayes-an
9
The categories of this paper are: nlin
11
The categories of this paper are: hep-lat
2
The categories of this paper are: math
21
The categories of this paper are: adap-org
10
The categories of this paper are: q-bio
20
The categories of this paper are: acc-phys
8
The categories of this paper are: hep-ex
23
The categories of this paper are: solv-int
31
The categories of this paper are: ao-sci
22
The categories of this paper are: chao-dyn