MOP Assembler Data

This repository contains data files for the automated construction of metal–organic polyhedra (MOPs) and analogous cluster inorganics, as described in the technical report Automated Assembly Modelling of Metal–Organic Polyhedra (c4e-Preprint Series 329).

Contents

• input.csv
  Lists MOP IDs, corresponding assembly models, and references to the chemical and generic building units (CBUs/GBUs).

• CBUs/
  JSON files defining atomic coordinates, connectivity, and metadata for individual chemical building units. Each file provides the spatial fragment needed for MOP assembly.

• Assembly_Models/
  A JSON file (assembly_models.json) specifying the geometric arrangement (positions, symmetries, and “dummy” atoms) for each assembly model.

Usage

1. MOP Construction
   The MOP assembler reads input.csv to identify which CBUs and assembly model should be combined.

2. CBU Placement
   Each CBU’s coordinates and binding sites (“dummy” atoms) are matched to the relevant positions in the specified assembly model.

3. Resulting Structures
   The output is a complete 3D structure suitable for geometry optimizations or high-throughput property estimations.

Reference

Please cite the following report if you use this data:

Kondinski et al. (2024). Automated Assembly Modelling of Metal–Organic Polyhedra.
Technical Report 329, c4e-Preprint Series, Cambridge.

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