This repository contains the datasets and code associated with the Master's thesis "The Unique Structure Prototypes of All Materials" (Tel Aviv University, 2025).
Crystal structure offers a compact, composition-independent basis for understanding materials behavior and accelerating discovery. This project presents an automated and reproducible workflow for identifying structure prototypes directly from atomic geometries, rather than relying on database metadata.
By analyzing 23,160 experimentally observed thermodynamic ground state inorganic materials from the Materials Project, we utilized a geometric matching algorithm to identify unique structural frameworks.
Each Directory inculde all the cif files for the certain stoichiometry group.
The full lists of prototypes is available at the unique_structures.txt file. Each prototype is shown with the following information:
- Filename (as obtained from the Materials Project)
- Chemical formula
- Match count (how many materials matched this prototype)
- Space group (both in Hermann-Mauguin and IUCr notation)
- Orientation matrix (in Ångström)
- Fractional coordinates for each atom
Filename: mp-614603.cif CaO appeared: 122 times
Space Group: Fm-3m no. 225
Orientation Matrix:
4.78 0.00 2.76
1.59 4.51 2.76
0.00 0.00 5.52
Atoms Locations:
Ca [0. 0. 0.]
O [0.5 0.5 0.5]