Benchmark datasets of crystalline organic semiconductors (BMCOS)

A Zhugayevych, W Sun, T van der Heide, C Lien-Medrano, T Frauenheim, S Tretiak, Benchmark Data Set of Crystalline Organic Semiconductors, JCTC 19, 8481 (2023) – pdf, doi

Notations

Computational methodology

All calculations and data processing are performed with the same set of computational protocols referenced below:

Molecular crystal CIF refinement
Molecular crystal geometry optimization (initial geometry is usually the experimental one)

Selection of materials

Datasets are composed and will be refined in future according to the following principles:

All included materials have a well-defined 'main' polymorph known either experimentally (in most of the cases) or obtained by comprehensive computational search. Here "well defined" means that different accurate approaches (including experiment) converge to the same structure.
All crystals are dynamically stable except for a few higher energy polymorphs either with small imaginary frequencies or important for some reason (e.g. structural prototypes). For crystals with large unit cell vibrational frequencies are not calculated.
Majority of datasets are limited to elements of the first three periods. Some datasets involve elements of the 4th period, e.g. transition metals. Heavier elements are avoided.

Datasets

All data are 7-zipped into one archive per method (see next Section) + experimental data + core data (the dataset itself). Below is more detailed information about each subset including list of systems in each subset as text files whose first line contains coma-separated list of entries. See description of notations at the end of this webpage. Because for isolated molecules much more complicated calculations can be performed in a basis of atomic orbitals, we have added single-molecule calculations below.

Main polymorph of single-conformer molecules [ver.20230222, 67 molecules, table, figure, details]: acenes, oligothiophenes, PAHs, azaacenes, thienoacenes, imides, quinones, indigos, and other core systems including TCNQs, stilbene, TTF, C60
[To be uploaded soon] Polymorphs
[To be uploaded soon] Multi-conformer molecules with side chains + crystalline sidechains
[Not too many, to be uploaded later] Polymers
[Not too many, to be uploaded later] Metal-organics
[In development] Impurities and intrinsic defects

Benchmarked methods

PBE-D3paw900
PBE-D3paw900_MA (medium accuracy)
PBE-D3paw600 (volume scan)
R2SCAN-D3paw900
R2SCAN-D3paw900_MA (medium accuracy)

Isolated molecules