Quantum Cluster Database

The Quantum Cluster Database (QCD) is the largest open database of atomically precise nanoclusters, cataloging more than 70,000 low-energy cluster structures across 55 elements of the periodic table, all computed at the density-functional-theory level.

I co-founded the database and led its development during my postdoctoral work at Johns Hopkins University with Prof. Tim Mueller. QCD enables data-driven discovery of new cluster geometries, supports machine-learning training for cluster-structure prediction, and provides a reproducible benchmark for catalysis, electronic-structure, and nanoparticle research.

Status: Active · Continuously expanded

Role: Co-founder and lead developer

Scope

• 70,000+ DFT-relaxed cluster structures
• 55 elements of the periodic table
• Cluster sizes from a few atoms up to ~100 atoms
• Structures, energies, electronic properties, and symmetry data

Access

• Database portal:
• Bulk download:
• API:

Links

• Paper: Manna & Wang et al., Scientific Data 10, 308 (2023)
• Press release: Johns Hopkins University — Massive new database of infinitesimal particles promises to drive innovative technological advances

Citation

@article{manna2023qcd,
  title   = {A database to enable the design and discovery of atomically
             precise nanoclusters},
  author  = {Manna, Sukriti and Wang, Yunzhe and Hernandez, Alberto and
             Lile, Peter and Liu, Shuai and Mueller, Tim},
  journal = {Scientific Data},
  volume  = {10},
  pages   = {308},
  year    = {2023},
  doi     = {10.1038/s41597-023-02200-4}
}