free-energy
| Property Definition (short name) | free-energy |
|---|---|
| Property Definition ID | tag:staff@noreply.colabfit.org,2022-05-30:property/free-energy |
| Property Title | Free energy from a static calculation |
| Property Description | Free energy from a calculation of a static configuration. Energies must be specified to be per-atom or supercell. If a reference energy has been used, this must be specified as well. |
| Creation Date | 2022-05-30 |
| Content | Property Definition |
energy
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | true |
| description | The free energy of the system. |
per-atom
| type | bool |
|---|---|
| has-unit | false |
| extent | [] |
| required | true |
| description | If True, "energy" is the total energy of the system, and has NOT been divided by the number of atoms in the configuration. |
reference-energy
| type | float |
|---|---|
| has-unit | true |
| extent | [] |
| required | false |
| description | If provided, then "energy" is the total energy (either of the whole system, or per-atom) minus the energy of a reference configuration (E = E_0 - E_reference). Note that "reference-energy" is just provided for documentation, and that "energy" should already have this value subtracted off. The reference energy must have the same units as "energy". |
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