Abstract
Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical properties also need to be accurate. Due to the limited transparency in data used for development of existing force fields it is hard to establish data quality and reusability is low. This paper presents the Alexandria library as an open and freely accessible database of optimized molecular geometries, frequencies, electrostatic moments up to the hexadecupole, electrostatic potential, polarizabilities, and thermochemistry, obtained from quantum chemistry calculations for 2704 compounds. Values are tabulated and where available compared to experimental data. This library can assist systematic development and training of empirical force fields for a broad range of molecules.
Highlights
Background & SummaryChemical space is spanned by all possible molecules that are energetically stable[1]
Compounds in the chemical space may vary in size, they may be organic or inorganic, including synthetic- and bio-polymers[7,8]
The practical tool for navigating chemical space is atomistic molecular simulations based on empirical force fields
Summary
Chemical space is spanned by all possible molecules that are energetically stable[1]. It would be prohibitively expensive to experimentally determine all the properties of interest for even a small fraction of designed compounds from, e.g., GDB-17 For this reason, the dissemination of quantum chemistry data for a set of assorted molecules is very useful to accelerate progress in empirical force fields. Ramakrishnan et al.[14] have provided a quantum-chemistry database of molecular geometries and properties for 134,000 molecules at the B3LYP/6-31G(2df,p) level of theory, for development of machine learning tools. Other databases are available as well at both high[16,17] and low levels of theory[18] These resources containing quantum-chemical molecular properties are of interest for optimization of molecular mechanics potentials for small compounds by facilitating the development of machine learning strategies for predicting molecular properties[19,20]. This paper presents the Alexandria library, an open and freely accessible database of quantumchemically optimized molecular structures and properties of 2704 compounds for empirical force field
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