.png){kind=icon}
.png){kind=icon}
Return
AtomDB: A Python Library and Database for Atomic and Promolecular Properties
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jpca.4c07353.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
AtomDB is a free and open-source Python library for accessing and manipulating neutral and charged atomic species and their promolecular properties. It serves as a computational toolset, operating on an accompanying extended periodic table database, with experimental and computational data covering atomic species with a wide range of charges and multiplicities. AtomDB includes facilities for computing promolecules: local promolecular properties, constructed from the corresponding atomic densities, and scalar promolecular properties, computed from the corresponding scalar atomic properties, both taking into account whether properties are extensive or intensive. AtomDB is designed to be easy to use, extend, and maintain: it follows best practices for modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note for the AtomDB library.
Keywords:
DENSITY-FUNCTIONAL THEORY
CORRELATED MOLECULAR CALCULATIONS
ELECTRON POPULATION ANALYSIS
CONSISTENT BASIS-SETS
GAUSSIAN-BASIS SETS
FOCK WAVE-FUNCTIONS
BATH CONFIGURATION-INTERACTION
FRACTIONAL PARTICLE NUMBER
ACCURATE DIFFRACTION DATA
CONVERGENT BASIS-SETS
Journal
IF:
2.8
Papers:
1.1K
Citations:
6.0W
Organization
No organization information available