Materials API¶

The Materials API provides the fundamental functionality of MatGraphDB, offering a robust interface for managing a graph database. This module contains the essential classes and methods that enable database-like operations The core components include:

MatGraphDB - The main interface class that provides database-like operations over Parquet files. This class handles data storage, retrieval, querying, schema evolution, and complex data type management through an intuitive API that wraps PyArrow’s functionality.
MaterialStore - A store for managing materials in a graph database.

Node Generators¶

element - A function that generates the elements of a material.
chemenv - A function that generates the chemical environments of a material.
crystal_system - A function that generates the crystal systems of a material.
magnetic_state - A function that generates the magnetic states of a material.
oxidation_state - A function that generates the oxidation states of a material.
space_group - A function that generates the space groups of a material.
wyckoff - A function that generates the wyckoffs of a material.

Edge Generators¶

element_element_neighborsByGroupPeriod - A function that generates the neighbors of an element by group and period.
element_element_bonds - A function that generates the bonds of an element.
element_oxiState_canOccur - A function that generates the possible oxidation states of an element.
material_chemenv_containsSite - A function that generates the sites of a material.
material_crystalSystem_has - A function that generates the crystal system of a material.
material_element_has - A function that generates the elements of a material.
material_lattice_has - A function that generates the lattice of a material.
material_spg_has - A function that generates the space group of a material.
element_chemenv_canOccur - A function that generates the possible oxidation states of an element.
spg_crystalSystem_isApart - A function that generates the crystal system of a material.