- class matlantis_features.features.common.neb.NEBFeatureResult(feature: NEBFeature, call_params: Dict[str, Any], output: NEBFeatureOutput, calculator_info: Optional[Dict[str, Any]], version_info: Dict[str, Any], user_info: Dict[str, Any])#
-
Bases:
FeatureBaseResult
A dataclass for result of NEBFeature.
Methods
__init__
(feature, call_params, output, …)from_dict
(res)Construct a FeatureBaseResult object from serialized dict.
load
(filename)Construct a FeatureBaseResult object from serialized dict.
plot
([plt_name])Plots the energy profile along the NEB pathway.
save
(filename)Construct a FeatureBaseResult object from serialized dict.
to_dataframe
([csv_name])Saves the NEB information to pandas.DataFrame.
to_dict
()Dictionary representation of the FeatureBaseResult.
to_gif
([gif_name, rotation])Creates gif file to show the movement of atoms along the NEB pathway.
to_traj
(traj_name)Creates ase.io.Trajectory to save the movement of atoms.
- __init__(feature: NEBFeature, call_params: Dict[str, Any], output: NEBFeatureOutput, calculator_info: Optional[Dict[str, Any]], version_info: Dict[str, Any], user_info: Dict[str, Any]) None #
- classmethod from_dict(res: Dict[str, Any]) FeatureBaseResult #
-
Construct a FeatureBaseResult object from serialized dict.
- Parameters
-
res (dict[str, Any]) – A dict containing a serialized FeatureBaseResult from to_dict().
- Returns
-
The deserialized object from provided dict.
- Return type
- classmethod load(filename: str) FeatureBaseResult #
-
Construct a FeatureBaseResult object from serialized dict.
- Parameters
-
filename (str) – Name of file to save the FeatureBaseResult to.
- Returns
-
The FeatureBaseResult object if loading was successful.
- Return type
- plot(plt_name: Optional[str] = None) Figure #
-
Plots the energy profile along the NEB pathway.
- Parameters
-
plt_name (str or None, optional) – The file name to which the plot of the energy profile
will be saved. Supported formats include ‘png’ ‘jpg’ ‘jpeg’ ‘webp’ ‘svg’
and ‘pdf’. If ‘None’ is provided, the figure will not be saved. Defaults to None. - Returns
-
The plot of the NEB energy profile as a plotly.graph_objects.Figure instance.
- Return type
-
go.Figure
- save(filename: str) bool #
-
Construct a FeatureBaseResult object from serialized dict.
- Parameters
-
filename (str) – Name of file to save the FeatureBaseResult to.
- Returns
-
Whether saving the result was successful or not.
- Return type
-
bool
- to_dataframe(csv_name: Optional[str] = None) DataFrame #
-
Saves the NEB information to pandas.DataFrame.
- Parameters
-
csv_name (str or None, optional) – The file name to which the NEB information will be
saved. Defaults to None. - Returns
-
The pandas.DataFrame which contains the energy and max force of each image during
the optimization. - Return type
-
pd.DataFrame
- to_dict() Dict[str, Any] #
-
Dictionary representation of the FeatureBaseResult.
- Returns
-
A dict containing a serialized FeatureBaseResult.
- Return type
-
dict[str, Any]
- to_gif(gif_name: Optional[str] = None, rotation: str = ‘0x,0y,0z’) None #
-
Creates gif file to show the movement of atoms along the NEB pathway.
- Parameters
-
-
gif_name (str or None, optional) – The file name to which the NEB pathway will be
saved. Defaults to None. -
rotation (str, optional) – The viewing angle. Defaults to ‘0x,0y,0z’.
-
- to_traj(traj_name: str) None #
-
Creates ase.io.Trajectory to save the movement of atoms.
- Parameters
-
traj_name (str) – The file name to which the NEB trajectory will be saved.
Attributes
- feature: NEBFeature#
- output: NEBFeatureOutput#
- call_params: Dict[str, Any]#
- calculator_info: Optional[Dict[str, Any]]#
- version_info: Dict[str, Any]#
- user_info: Dict[str, Any]#
Resource Library
matlantis_features.features.common.neb.NEBFeatureResult