Simulation

The Simulation data class captures metadata describing theoretical and computational studies in catalysis. It documents methodological background, computational settings, and modeling approaches required to interpret simulation results.

Computational approaches are organized under the parent field simulation method, which includes techniques such as density functional theory, molecular dynamics, microkinetic modeling, and Monte Carlo simulations. Selection of a specific method activates the corresponding method-specific metadata fields necessary to describe model setup and computational parameters.

CURIE: NCIT:C48936

Legend

Description:A short description for Comprehension purposes
Data Type: This specifies exactly what kind of information belongs in this field. Most simply, it could be a direct value, such as a number (float) or a piece of text (string). However, the Data Type can also point to another Class in the schema. When this happens, the field is not just a single value; it becomes a structured container. Designating a Class as the Data Type causes the field to contain a complete structured record, defined entirely by its own comprehensive collection of specific fields. Consequently, this allows for the systematic construction of complex data structures via organized, nested information layers within the broader schema architecture.
Cardinality: This controls how many entries a specific data field must have. It defines if a field is required or optional, and whether it can accept a single value versus a list of multiple values.
CURIE: A CURIE (Compact URI) is a short, easy-to-read reference that acts as a useful shortcut for a long, complex web address. Instead of seeing a full URL, you will see a two-part reference like gene:symbol, where the parts are separated by a colon. The first part is the prefix (a short code for the source website), and the second is the local identifier for the specific item. This structure is much easier to read and type, making the schema less cluttered and reducing errors. The full web link (URI) for the CURIE is always available if you click the provided link.
Schema Reference: This link directs you to the complete, technical documentation for this part of the schema. This detailed view is generated automatically by LinkML's documentation tool and provides all underlying rules, data types, and complex relationships for expert users and developers.
Slots: A Slot represents an individual data field or attribute that belongs to a specific Class (entity type) within the schema. If a Class defines an entity like 'Book', the Slots define the individual pieces of information about that book, such as the 'title', 'author', and 'ISBN'. Essentially, Slots are the essential building blocks that define the characteristics and permissible data for every record in the schema.
Enumerations: Often called an Enum, Enumerations are a predefined, fixed list of permissible values that a Slot can accept. It is used to strictly limit the available choices for a data field to ensure consistency and prevent errors. For example, a 'Status' field might be restricted to the Enumeration list of only 'Active', 'Inactive', or 'Pending'. Any data entered that is not on this limited list is considered invalid by the schema.

Slots

software package (Mandatory, Multivalued)

Description: Software package or code used for the simulation (e.g. VASP, Quantum ESPRESSO, LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.

Data Type: string

Cardinality: Mandatory, Multivalued

CURIE: coremeta4cat:software_package

Schema Reference: software_package