TCOD_NEB_DICTIONARY
Version: 0.1.0 (2025-03-25)
- TCOD_NEB
- TCOD_NEB_IMAGE
- _tcod_neb_image.energy
- _tcod_neb_image.energy_su
- _tcod_neb_image.path_point_ext_id
- _tcod_neb_image.id
- _tcod_neb_image.path_id
- _tcod_neb_image.tcod_id
- _tcod_neb_image.initial_path_fraction
- _tcod_neb_image.final_path_fraction
- _tcod_neb_image.residual_forces
- _tcod_neb_image.residual_forces_su
- _tcod_neb_image.coordination_environment
- _tcod_neb_image.is_climbing_image
- TCOD_NEB_PATH
- TCOD_NEB_COMPUTATION
TCOD_NEB
Data items to describe nudged elastic bands (NEB) experiments.
TCOD_NEB_IMAGE
Data items in the TCOD_NEB_IMAGE category describe individual images along the NEB pathway.
_tcod_neb_image.energy
Calculated image energy for particular image in the computational experiment. In fact, this should be calculated instead.
Units: electron_volts
_tcod_neb_image.energy_su
Standard uncertainty of _tcod_neb_image.energy.
Units: electron_volts
_tcod_neb_image.path_point_ext_id
Unique identifier for each image in the path of the NEB computational method (e.g. UUID, such as ca80b82e-f4ec-11ef-9e7e-cbab18321e41).
_tcod_neb_image.id
Category key.
_tcod_neb_image.path_id
Foreign key to TCOD_NEB_PATH category.
_tcod_neb_image.tcod_id
Unique identifier assigned to each image in the TCOD NEB computational framework.
_tcod_neb_image.initial_path_fraction
Fractional position of an image along the NEB path at the beginning of the calculation. The start of the path corresponds to 0, the end corresponds to 1, and intermediate values represent positions along the path.
Units: none
_tcod_neb_image.final_path_fraction
Fractional position of an image along the NEB path at the end of the calculation. The start of the path corresponds to 0, the end corresponds to 1, and intermediate values represent positions along the path.
Units: none
_tcod_neb_image.residual_forces
NEB computation quality check.
Units: electron_volts_per_angstrom
_tcod_neb_image.residual_forces_su
Standard uncertainty of _tcod_neb_image.residual_forces.
Units: electron_volts_per_angstrom
_tcod_neb_image.coordination_environment
NEB computation quality check. Shows if the coordination environment is OK (human decision). Yes/No We need provenance of this data value.
Values:
| Value | Description |
|---|---|
| yes | Human expert decided, that coordination environment is acceptable. |
| y | Abbreviation for "yes". |
| no | Human expert decided, that coordination environment is not acceptable. |
| n | Abbreviation for "no". |
_tcod_neb_image.is_climbing_image
Shows if image is a climbing image. That means, if image position fraction change during the calculation Yes/No
Values:
| Value | Description |
|---|---|
| yes | Image is a climbing image. |
| y | Abbreviation for "yes". |
| no | Image is not a climbing image. |
| n | Abbreviation for "no". |
TCOD_NEB_PATH
Data items in the TCOD_NEB_PATH category describe properties of the NEB transition path.
_tcod_neb_path.id
Category key.
_tcod_neb_path.image_count
Image count in the path.
Units: none
_tcod_neb_path.transition_state_energy
Calculated maximum transition energy in the path. In fact, this should be calculated instead.
Units: electron_volts
_tcod_neb_path.transition_state_fraction
Fractional position of a maximum energy image along the NEB path. The start of the path corresponds to 0, the end corresponds to 1, and intermediate values represent positions along the path.
Units: none
_tcod_neb_path.transition_state_energy_su
Standard uncertainty of _tcod_neb_path.transition_state_energy.
Units: electron_volts
TCOD_NEB_COMPUTATION
Data items in the TCOD_NEB_COMPUTATION category describe computational details related to the NEB calculation.
_tcod_neb_computation.id
Unique identifier for the computation to which all images in the NEB path belong.