This repository contains code and data that support the paper “Large-scale characterization of chemical bonding and topology in the Materials Project database”
MP_topology.ipynb
: main code, using CrystalNN and CrystalNets.jl in order to determine chemical bonding and analyse the topology of the materials.MP_topology_intermetallic.ipynb
: exploration of the effect of CrystalNN parameters on the bonding determination in intermetallic crystals.MP_topology_coordination.ipynb
: statistical analysis and exploration of the coordination environments of atoms.MP_topology_visualization.ipynb
: visualization of the results from the topology analysis.MP_topology_search.ipynb
: example code showing how to search for materials with specific topologies.MP_topology_contribute.ipynb
: upload the data to MPContribs.
All code in this repository is released under the MIT license.
topo_data.json
: Results from the chemical bonding and topology analysis. This data is released under the CC0 license and placed in the public domain.cif/
folder: CIF files for all materials, including explicit description of chemicalcif_chemenv/
folder:
The data in the CIF files are directly derived from the Materials Project database. They are placed under the CC-BY (for most files) and CC-BY-ND licenses (for the GnoME structures), see the text of the paper for more details.