Nov 3 – 4, 2022
Europe/Prague timezone

Non-Covalent Interactions Atlas benchmark database

Nov 4, 2022, 9:50 AM
atrium (IT4Innovations)



Studentská 6231/1B 708 00 Ostrava-Poruba
User's talk Users' talks Users' Talks IV


Jan Řezáč (UOCHB AV ČR)


The Non-Covalent Interactions Atlas is a database gathering next-generation computational chemistry benchmark data sets covering wide range of non-covalent interactions. The data sets are openly available in an on-line repository at

The aim of the project is to map all the important classes of non-covalent interactions with high-quality data sets significantly exceeding the previous state of the art in multiple aspects: 1) Size, with hundreds of systems for each class of interactions; 2) Accuracy, with true gold-standard CCSD(T)/CBS interaction energies extrapolated from large basis sets; 3) Wider coverage of chemical space; and 4) Quality, availability and usability of the data.

The database now contains seven data sets covering all important classes of non-covalent interactions in extended organic chemical space with almost 20k data points.

These data sets have been used to validate the accuracy of wide range of approximate computational methods, but their main purpose is the development of next-generation methods bringing better accuracy to broader chemical space.

Primary author

Jan Řezáč (UOCHB AV ČR)

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