kallisto

kallisto: A command-line interface to simplify computational modelling and the generation of atomic features. The kallisto command-line interface is able to calculate QM-based atomic features for atoms and molecules efficiently (whole periodic table up to Radon). The features are either interpolating high-level references (e.g., static/dynamic polarizabilities with time-dependent DFT data) or are parametrized to reproduce QM references (e.g., DFT Hirshfeld atomic partial charges). Molecular geometries need to have an xmol or a Turbomole like format to be processed by kallisto. Besides, several computational modelling helpers are implemented to simplify the development of high-throughput procedures. Some of those modelling helpers depend on the open-source xtb tight-binding scheme that has been developed by Stefan Grimme and co-worker. The kallisto software depends on the scientific libraries Numpy and SciPy. The online documentation covers all high-level functionalizations of this software mostly in terms of copy-paste recipes. Furthermore, we cover bits of the underlying theory and compare to experimental data as well as to other modern deep learning models

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References in zbMATH (referenced in 1 article , 1 standard article )

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  1. Eike Caldeweyher: kallisto: A command-line interface to simplify computational modelling and the generation of atomic features (2021) not zbMATH