Welcome to AtomDB’s documentation!

Welcome to AtomDB’s documentation!#

AtomDB is a versatile, free and open-source Python library for accessing and managing atomic and promolecular properties. It serves as an extended database or periodic table, of neutral and charged atomic properties offering accurate experimental and computational data for various atomic charge/multiplicity states.

Please use the following citation in any publication using AtomDB:

@Article{atomdb,
    author  = {S{\'a}nchez D{\'i}az, Gabriela and Richer, Michelle and
               Mart\'{i}nez Gonz\'{a}lez, Marco and van Zyl, Maximilian and
               Pujal, Leila and Tehrani, Alireza and Bianchi, Julianna and
               Chuiko, Valerii and Erhard, Jannis and Ayers, Paul W. and
               Heidar-Zadeh, Farnaz},
    title   = {{AtomDB: A Python Library for Atomic and Promolecular Properties}},
    journal = {-},
    year    = {2024},
    url     = {https://atomdb.qcdevs.org/},
}

AtomDB source code is hosted on GitHub and is released under the GNU General Public License v3.0. We welcome any contributions to the AtomDB library in accordance with our Code of Conduct; please see our Contributing Guidelines. Please report any issues you encounter while using AtomDB on GitHub Issues. For further information and inquiries please contact us at qcdevs@gmail.com.

Functionality#

  • Atomic scalar properties

    AtomDB provides a wide range of atomic properties for neutral and charged atoms, including: Atomic number, Atomic symbol, Atomic mass, Atomic radius, van der Waals radius, Covalent radius, Ionization potential, Electron affinity, Electronegativity, Atomic polarizability

  • Point dependent properties

    AtomDB provides functions to calculate point-dependent properties, such as: Electron density \(\rho(r)\), Electron density gradient \(\nabla \rho(r)\), Electron density Laplacian \(\nabla^2 \rho(r)\), Electron density Hessian \(\nabla^2 \rho(r)\) (for these properties, only the radial part is provided), and Kinetic energy density \(ked(r)\)

    The computation of contributions per orbital, set of orbitals or spin to these properties is also supported.

  • promolecular properties

    AtomDB provides the capabilities to create promolecular models, and then estimate molecular properties from the atomic properties.

  • Dumping and loading

    AtomDB provides the capability to dump and load atomic properties to and from json files.

Properties#

The table below lists the atomic properties available for the datasets in AtomDB:

NIST

Numeric HF

Slater HF

Gaussian HF

HCI

atnum

x

x

x

x

x

nelec

x

x

x

x

x

charge

x

x

x

x

x

mult

x

x

x

x

x

nspin

x

x

x

x

x

spinpol

x

x

x

x

x

elem

x

x

x

x

x

obasis_name

x

x

x

x

x

atmass

x

x

x

x

x

cov_radius

x

x

x

x

x

vdw_radius

x

x

x

x

x

at_radius

x

x

x

x

x

polarizability

x

x

x

x

x

dispersion_c6

x

x

x

x

x

energy

x

x

x

x

x

ip

x

x

x

mu

x

eta

x

dens_func

x

x

x

x

d_dens_func

x

x

x

x

dd_dens_func

x

x

x

x

ked_func

x

x

x
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