Package index

Core Analysis

The main entry points for processing CIF files.

analyze_cif_files()

Analyze a Batch of CIF Files

analyze_single_cif()

Analyze the Content of a Single CIF File

export_analysis_to_csv()

Export Analysis Results to a Directory of CSVs

Calculators

Functions for geometry and crystallography calculations.

calculate_distances()

Calculate Interatomic Distances

calculate_angles()

Calculate Bond Angles

calculate_neighbor_counts()

Calculate Coordination Numbers

calculate_weighted_neighbor_counts()

Calculate Weighted Coordination Numbers

calculate_weighted_average_network_distance()

Calculate Weighted Average Network Bond Distance

Error Propagation

Functions to propagate uncertainties through calculations.

propagate_distance_error()

Propagate Distance Error

propagate_angle_error()

Propagate Angle Error

Bonding Algorithms

Methods for determining atomic connectivity.

minimum_distance()

Identify Atomic Bonds using the Minimum Distance Method

brunner_nn_reciprocal()

Identify Atomic Bonds using Brunner's Method (Reciprocal)

econ_nn()

Identify Atomic Bonds using Hoppe's EconNN Method

voronoi_nn()

Identify Atomic Bonds using Voronoi Tessellation

crystal_nn()

Identify Atomic Bonds using CrystalNN

Filtering & Post-Processing

Tools to clean and refine data.

filter_atoms_by_symbol()

Filter Data by Atom Symbol Interactively

filter_by_wyckoff_symbol()

Filter Data by Wyckoff Symbol

filter_by_elements()

Filter Distances by Element Symbols

filter_ghost_distances()

Filter Ghost Distances Using Atomic Radii

aggregate_batch_results()

Aggregate Batched Analysis Results

Coordinate Transformations

Tools for symmetry application and supercell expansion.

apply_symmetry_operations()

Apply Symmetry Operations to Generate a Full Unit Cell

expand_transformed_coords()

Expand Coordinates into a Supercell

calculate_expansion_factors()

Calculate Supercell Expansion Factors

merge_sites_pbc()

Merge Close Atoms (Pymatgen Style)

Data Extraction (Low-Level)

Parsers for specific CIF data blocks.

read_cif_files()

Read CIF Files into Memory

extract_atomic_coordinates()

Extract Atomic Coordinates

extract_unit_cell_metrics()

Extract Unit Cell Metrics

extract_symmetry_operations()

Extract Symmetry Operations

extract_database_code()

Extract Database Code from CIF Content

extract_chemical_formula()

Extract Chemical Formula from CIF Content

extract_structure_type()

Extract Structure Type from CIF Content

extract_space_group_name()

Extract Space Group Name from CIF Content

extract_space_group_number()

Extract Space Group Number from CIF Content

Data

covalent_radii

Atomic Radii Data for Bond-Length Estimation

set_radii_data()

Set or Reset a Custom Atomic Radii Table