Enthalpy Transitions

Description

This module search a range of pressure values to find where the structure with the minimum enthalphy changes.

The results list contains the following columns:

  1. Pressure at which the transition occours.
  2. Enthalphy of the transition point.
  3. The structure number of the pre-transition structure.
  4. The structure number of the post-transition structure.

Input Ports

structure_in MoleculeType Molecular structure data. The structures must contain a global scalar data, that is reported as the structure energy value.

Parameters

Enable toggle Enable the structure accumulation.
Clear button Clear the list of accumulated structures.
Pressure min numeric field The pressure value from which to start the search of structure transitions.
Pressure max numeric field The end pressure value for the search of structure transitions.
Pressure step numeric field The pressure increment step.
Transitions List The list of structural changes.

Output Ports

None
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