jarvis.ai.descriptors.cfid

Classical Force-field Inspired Descriptors (CFID).

The CFID provide a complete set of chemo-structural descriptors able to differentiate between structural prototypes. Specifically, the combination of pairwise radial, nearest neighbor, bond-angle, dihedral-angle and core-charge distributions, together with hundreds of chemistry-related descriptors, plays an important role in predicting formation energies, bandgaps, static refractive indices, magnetic properties, and modulus of elasticity for 3D materials as well as exfoliation energies of two-dimensional (2D) layered materials.

The 1557 CFID are described in detail below:

Descriptor name

Array_index

Total number

Chemical (mean_chem)

0-437

438

Simulation cell-size (cell)

438-441

4

Radial charge (mean_chg)

442-819

378

Radial distribution function (rdf)

820-919

100

Angular distribution upto 1st nn cutoff (adfa)

920-1098

179

Angular distribution upto 2nd nn cutoff (adfb)

1099-1277

179

Dihedral distribution upto 1st nn cutoff (ddf)

1278-1456

179

Nearest neighbor distribution (nn)

1457-1556

100

Total

1557

Details of element based chemical descriptors are below:

Descriptor_name

Details

jv_enp

Energy per atom of an element from JARVIS-DFT

KV

Bulk modulus of an element from JARVIS-DFT

GV

Shear modulus of an element from JARVIS-DFT

C-m (m=0 to 35)

Elastic constants of element from JARVIS-DFT (total 36)

op_eg

OptB88vdW bandgap during SCF for an element

mop_eg

OptB88vdW bandgap during linear optics for element

voro_coord

Voronoi coordination number of an elemental-crystal structure

ndunfilled

Number of unfilled d-orbitals

ndvalence

Number of valence d-orbitals

nsunfilled

Number of unfilled s-orbitals

nsunfilled

Number of valence s-orbitals

npunfilled

Number of unfilled p-orbitals

npvalence

Number of valence p-orbitals

nfunfilled

Number of unfilled f-orbitals

nfvalence

Number of valence f-orbitals

first_ion

First ionization energy of an element

oq_bg

OQMD bandgap for an element

elec_aff

Electron affinity

vol_pa

Volume per atom of an element

hfus

Heat of fusion of an element

oq_enp

OQMD energy per atom

Polariz

Polarizability

Z

Atomic number

X

Electronegativity

row

Row number in the periodic table

column

Column number in the periodic table

max_oxid_s

Maximum oxidation state

min_oxid_s

Minimum oxidation state

block

s,p,d,f block assigned to 0,1,2,3 blocks

is_alkali

Is it alkali element 0/1

is_alkaline

Is it alkaline element 0/1

is_metalloid

Is it metalloid element 0/1

is_noble_gas

Is it noble gas element 0/1

is_transition_metal

Is it transition element 0/1

is_metalloid

Is it metalloid element 0/1

is_halogen

Is it halogen element 0/1

is_lanthanoid

Is it lanthanoid element 0/1

is_actinoid

Is it actinoid element 0/1

atom_mass

Atomic mass

atom_rad

Atomic radii

therm_cond

Thermal conductivity

mol_vol

Molar volume

bp

Boiling point

mp

Melting point

avg_ion_rad

Average ionic radii

polzbl

Polarizability

e1

Static dielectric function in x-direction from JARVIS-DFT using OptB88vdW functional

e2

Static dielectric function in y-direction from JARVIS-DFT using OptB88vdW functional

e3

Static dielectric function in z-direction from JARVIS-DFT using OptB88vdW functional

me1

Static dielectric function in x-direction from JARVIS-DFT using TB-mBJ potential

me2

Static dielectric function in y-direction from JARVIS-DFT using TB-mBJ potential

me3

Static dielectric function in z-direction from JARVIS-DFT using TB-mBJ potential

Addition (‘add’), multiplications (‘mult’), subtraction (‘subs’) and quotient (‘divi’) of hfus, polzbl, first_ion_en, mol_vol, bp,mp, mol_vol, mol_vol, therm_cond and voro_coord were performed to give additional chemical descriptors.

Details of simulation cell-size based descriptors are below:

Descriptor_name

Details

cell_0

Volume per atom of the cell

cell_1

Logarithm of volume per atom of the cell

cell_2

Packing fraction

cell_3

Density

Find details in: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083801

Module Contents

Classes

CFID

Convert Atoms class into 1557 descriptors.

Functions

get_chem_only_descriptors(formula='Al2O3', extra=[], mean_only=False, max_only=False, min_only=False, source='cfid')

Get jarvis_cfid or magpie descriptors for each formula.

feat_names()

Names of the 1557 descriptors.

jarvis.ai.descriptors.cfid.get_chem_only_descriptors(formula='Al2O3', extra=[], mean_only=False, max_only=False, min_only=False, source='cfid')[source]

Get jarvis_cfid or magpie descriptors for each formula.

class jarvis.ai.descriptors.cfid.CFID(atoms)[source]

Bases: object

Convert Atoms class into 1557 descriptors.

get_comp_descp(self, jcell=True, jmean_chem=True, jmean_chg=True, jrdf=False, jrdf_adf=True, print_names=False)[source]

Get chemo-structural CFID decriptors.

Args:

jcell: whether to use cell-size descriptors

jmean_chem: whether to use average chemical descriptors

jmean_chg: whether to use average charge distribution descriptors

jmean_rdf: whether to use radial distribution descriptors

jrdf_adf: whether to use radial and angle distribution descriptors

print_names: whether to print names of descriptors

Returns:

cat: catenated final descriptors

jarvis.ai.descriptors.cfid.feat_names()[source]

Names of the 1557 descriptors.