Slot: total_energy_per_atom

Total DFT ground-state energy divided by number of atoms in the unit cell.

URI: coremeta4cat:total_energy_per_atom Alias: total_energy_per_atom

Applicable Classes

Name	Description	Modifies Slot
DFT	Density functional theory — a quantum mechanical method for calculating the electronic structure of atoms, molecules, and periodic solids. The most widely used ab initio method in computational catalysis.	no

Properties

• Range: Float

• Multivalued: True

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	coremeta4cat:total_energy_per_atom
native	coremeta4cat:total_energy_per_atom

LinkML Source

name: total_energy_per_atom
description: Total DFT ground-state energy divided by number of atoms in the unit
  cell.
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:total_energy_per_atom
alias: total_energy_per_atom
domain_of:
- DFT
range: float
multivalued: true
unit:
  ucum_code: eV