emmet.core

Core module exposes the document interfaces These will be ingested via Drones, built by Builders, and served via the API.

Modules

absorption

alloys

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band_theory

Define basic schema for band theoretic properties.

base

Base emmet model to add default metadata.

bonds

charge_density

Define schemas for charge density data.

chemenv

corrected_entries

Core definition of a CorrectedEntriesDoc Document

defect

disorder

dois

elasticity

elasticity_legacy

electrode

electronic_structure

Core definition of an Electronic Structure

eos

Define equation of state (EOS) schemas.

feff

fermi

find_structure

formula_autocomplete

grain_boundary

magnetism

material

Core definition of a Materials Document

material_property

Core definition of a Materials Document

math

ml

Define schemas for ML calculations and training data.

mobility

molecules

molecules_jcesr

mpcomplete

mpid

Define identifier schemas used in MP.

mpid_ext

Define extensions of the MPID class which are used throughout emmet.

neb

Schemas and utils for NEB calculations.

openff

openmm

oxidation_states

phonon

Define schemas for DFPT, phonopy, and pheasy-derived phonon data.

polar

Core definition for Polar property Document

provenance

Core definition of a Provenance Document

qchem

robocrys

settings

Settings for defaults in the core definitions of Materials Project Documents.

similarity

Define metrics of similarity between structures.

spectrum

Core definition of Spectrum document

structure

Core definition of Structure and Molecule metadata.

structure_group

substrates

summary

surface_properties

symmetry

synthesis

task

Core definition of a Task Document which represents a calculation from some program

tasks

Define core schemas for VASP calculations.

testing_utils

Define common testing utils used across emmet namespaces.

thermo

Core definition of a Thermo Document

trajectory

Define schemas for trajectories.

types

utils

Define utility functions used across the emmet namespace packages.

vasp

xas

xrd