Computational Materials Science of Organic Semiconductors
(and other materials)

Description: This GitHub account hosts various resources for modeling of organic semiconductors and other materials including code, methodology, datasets, references, educational resources.

Hosted projects (separate repositories)

• Core methodology and technical aspects (this repository)
• Gallery of crystal structures
• Benchmark datasets of crystalline organic semiconductors
• Tight-binding models
• Lattice Green's functions

Core methodology and technical aspects

• Molecular Modeling package
• Capabilities
• Computational protocols
• Notations: Methods, Filenames
• File structure: File types, Folders
• Studied systems: Molecules, Oligomers
• Studied structural types

File formats

• XYZ file format
• CIF file templates: general, used in our computational databases, see also Core CIF Dictionary
• Force field file format
• Tight-binding Hamiltonian file format
• Binary file format
• See also chemical file format, SMILES format and its online translator, notes on editing PDB/ENT files, Open Babel program for different formats conversions

Related pages by Andriy Zhugayevych

• Computational Chemistry and Materials Modeling course
• Guidelines on installation and use of scientific software
• Personal library

© 2022 Andriy Zhugayevych