Benchmark datasets for crystalline organic semiconductors

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

Filename notations

The database is grouped in folders, each folder corresponding to a single polymorph encoded in the folder name as system_polymorph, where 'system' is the name of the material and 'polymorph' is the polymorph label, e.g. 'cryst-b' for beta-polymorph, 'cryst-aH' for high-symmetry/temperature alpha-polymorph, 'cryst-x' for purely computational polymorph, 'cryst' is the main polymorph, 'cryst-MA' for medium-accuracy geometry (EDIFFG=1E-4), and so forth. Each folder contains the following files:

Dataname notations (alphabetical order)

To minimize use of special symbols we denote Ao=Å, deg=degree (angle), iX=X^(-1), X/mol=X per molecule, dX=deviation of X in % except for angles.