NEP Display
Data Import
In this section, we will use only the nep.txt and train.xyz files. You can simply drag any file into the software window to load it.
For a list of supported file formats and details (e.g., VASP OUTCAR/XDATCAR, LAMMPS dump, ASE trajectories), see: Supported Formats.
Once loaded, the interface will appear as shown below, with red stars indicating the position of the structure in the training set.
Trajectory Playback
Next, let’s introduce the trajectory playback feature. On the right side of the structure index space (SpinBox), there is a play button:
. When clicked, it will play the trajectory frame by frame as a preview feature.
Dataset Editing
Now, let’s demonstrate how to edit and filter the training set.
Note
The training set is limited in size, and each toolset is built based on the original data, allowing continuous operations.
The following operations are for demonstration purposes and are performed on the energy plot.
Maximum Error Point Selection
First, we select and delete the top 10 points based on the maximum energy error.
Sparse Sampling of Furthest Points
This training set contains about 200 structures. We set the minimum distance to 0.01 and retain a maximum of 100 structures.
Tip: You can pre‑select a region (by mouse) and then enable “Use current selection as region” in the FPS dialog to restrict sampling to that region only.
Manual Selection
Next, we’ll demonstrate how to manually select and deselect structures.
Note
Left-click: Select a structure, either by clicking or drawing a trajectory.
Right-click: Deselect a structure, either by clicking or drawing a trajectory.
Config_type Selection
Now, we will demonstrate how to use Config_type for selection.
Important
This tool is typically used in conjunction with the three features mentioned above to more precisely filter the structures.
Below is an example of how Config_type can be combined with the sparse sampling of furthest points. Based on the sparse sampling, we retain the AIMD structures.
Exporting the Dataset
Finally, after deleting the selected structures, we can export the filtered dataset.
