MOFbattery

A high-throughput discovery engine for 22,000 FAIR-MOFs evaluates host–guest interactions with battery-relevant ions and clusters energy minima to reveal representative centroids for in-depth electronic, transport, and electrochemical analysis.

Li Na K Mg Ca Al Zn Li–S Li–O2
45,700
FAIR-MOFs
22,000
PLD > 2.5 Å dataset
20 ×
Guest complexes / MOF / ion
Explore Energy Clusters
Workflow: FAIR-MOFs → filter → complexes & binding energies → clustering & centroids → property evaluation
High-throughput workflow and analysis loop.

Energy Cluster Dashboards

Click any cluster card to view the computed electronic and electrochemical properties of the centroid, as well as the properties of ten systems with similar binding energies.

What happens after you click?

Displays detail information the systems, which can be understood as follows:

  • Centroid Explorer: Opens a page listing the refcodes of each centroid. Clicking a refcode displays the calculated electronic properties of the corresponding MOF.
  • Cluster Comparison Charts: Display the properties of the ten MOFs whose binding energies are closest to the centroid.
  • Select Cluster: Opens a table of refcodes and binding energies for all MOFs in the cluster. Clicking a row reveals the MOF’s functional groups, atomic concentrations, and 3D structure.
  • Literature Search: Provides a semantic search of publications to identify all MOF-related battery applications for the selected guest, organized by year.
  • Property Definitions: Each calculated property includes a green info button that provides a clear definition of the property.
Example cluster plot with centroids
Example energy-cluster view (centroids marked).