Slot: software_package

Software package or code used for the simulation (e.g. VASP, Quantum ESPRESSO,

LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.

URI: coremeta4cat:software_package Alias: software_package

Applicable Classes

Name	Description	Modifies Slot
Simulation	A DataGeneratingActivity in which a catalyst, catalytic material, or catalytic process is modelled computationally. The simulation software is linked via carried_out_by as a Software agent. The simulation method (protocol) is linked via realized_plan using a SimulationMethod instance. The catalyst model or reaction being simulated is linked via evaluated_entity or evaluated_activity. The specific simulation type is expressed via rdf_type (e.g. coremeta4cat:DFT, NCIT:C18097 for molecular dynamics), following DCAT-AP-PLUS Pattern 3.	no

Properties

• Range: String

• Multivalued: True

• Required: True

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

name: software_package
description: 'Software package or code used for the simulation (e.g. VASP, Quantum
  ESPRESSO,

  LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:software_package
alias: software_package
domain_of:
- Simulation
range: string
required: true
multivalued: true