Benchmark datasets of crystalline organic semiconductors (BMCOS)


Computational methodology

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

Selection of materials

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


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.

Benchmarked methods

Isolated molecules

© 2022 Andriy Zhugayevych