Table 1 The SA-GAT-SR model initial features for predicting ABO3 materials containing A site, B site, X site, and global characteristics

From: SA-GAT-SR: self-adaptable graph attention networks with symbolic regression for high-fidelity material property prediction

 

A site

B site

X site

Global

Meaning

Symbol

Unit1

Symbol

Unit1

Symbol

Unit1

Symbol

Unit1

pauli electronegativity

Aen

eV

Ben

eV

Xen

eV

-

-

electron affinity

Aea

eV

Bea

eV

Xea

eV

-

-

first ionization energy

Aie1

eV

Bie1

eV

Xie1

eV

-

-

atomic mass

Aam

amu

Bam

amu

Xam

amu

-

-

atomic radius

Aar

Å

Bar

Å

Xar

Å

-

-

average ionic radius

Air

Å

Bir

Å

Xir

Å

-

-

oxidation numbers

AQ

-

BQ

-

XQ

-

-

-

crystal density

-

-

-

-

-

-

Gd

g/cm3

crystal volume

-

-

-

-

-

-

Gv

Å3

lattice vector2

-

-

-

-

-

-

Gl

Å

tolerance factor

-

-

-

-

-

-

Gt

-

octahedral factor

-

-

-

-

-

-

Gμ

-

ratio factor

-

-

-

-

-

-

Gμ/t

-

lattice distortion

-

-

-

-

-

-

Gdis

-

  1. 1“-” in the Unit column denotes that the feature is a dimensionless characteristic.
  2. 2The lattice vector represents 3 features containing the lengths of the lattice, i.e., (a, b, c).