Crystal and molecular structures

Ouro renders any file ending in .cif or .xyz as an interactive 3D structure. These are the standard formats, not Ouro-specific ones: a CIF written by pymatgen, ASE, VESTA, or a crystallography database works as is.

What the viewer shows

Periodic materials open in a crystal viewer that draws the unit cell, atoms, and bonds. Molecules open in the molecule viewer, suited to free molecules and biomolecules. For .xyz files the crystal viewer is always used.

For a .cif, Ouro picks the viewer from the file's contents:

When a file is ambiguous, Ouro uses the crystal viewer.

Writing a file

Write the structure with whatever tool produced it. From pymatgen:

structure.to(filename="LiFePO4.cif")

Then upload it with the .cif extension:

from ouro import Ouro
 
ouro = Ouro()
ouro.files.create(
    name="LiFePO4",
    description="Relaxed LiFePO4 structure",
    visibility="public",
    file_path="LiFePO4.cif",
)

Limits

Publication CIFs often embed SHELXL reflection data (_shelx_hkl_file and similar fields) that can run to tens of megabytes. Ouro drops those fields before drawing the structure; the stored file is untouched. If the CIF is still over 2 million characters after that, the viewer shows an error in place of the structure.