Creating input with Python

Chemiscope loads datasets from a single JSON file containing structures, properties, and optional metadata. For large files, use gzip compression (e.g., output.json.gz) to ease sharing and loading.

This section explains how to create chemiscope JSON input files using Python. For details on the structure and format of the JSON input, see the JSON file format page.

The most common way to create and save a chemiscope dataset from Python is chemiscope.write_input(), which creates the dictionary with chemiscope data (structures, properties, metadata, etc) and writes the JSON file. Internally, this function builds the Chemiscope JSON with chemiscope.create_input() that can be used to create the input file and to manipulate the data structure before saving.

For quick interactive visualization, chemiscope.show() displays a dataset directly in a Jupyter notebook without creating any files. If you already have a saved chemiscope JSON file, chemiscope.show_input() loads and displays it in the same way. It is also possible to display the saved Chemiscope files in https://chemiscope.org/.

See the Python module documentation for complete API details.