License

AtomDB

About

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. AtomDB is a QC-Devs project.

Documentation

AtomDB's documentation, including installation and usage instructions, as well as API documentation, is available at atomdb.qcdevs.org.

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.

For a complete list of available properties, see this table.

Installation

We recommend using Python 3.9 or later. The qc-grid is need to run AtomDB. You can install it from source for now:

pip install git+https://github.com/theochem/grid.git

Then, qc-AtomDB can be installed using pip:

pip install qc-AtomDB

Contributing

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.

Citing AtomDB

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/},

theochem / AtomDB

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