SciTools

Structural databases

Links to relevant databases with structural files, to be used in your simulations.

• optimadeclient.materialscloud.io Catalog of catalogs
• materialscloud.org MaterialsCloud resources
• crystallography.net/cod Crystallography Open Database. Simulated and experimental structures.
• mpds.io Materials Platform for Data Science. Experimental data.
• alexandria.icams.rub.de PBE / PBEsol / SCAN optimised structures.
• nomad-lab.eu/nomad-lab/ From the QuantumESPRESSO team.
• github.com/atztogo/phonondb From the Phonopy team.
• next-gen.materialsproject.org Simulated structures. Offers Python API.
• aflowlib.org/prototype-encyclopedia/ Encyclopedia of Crystallographic Prototypes. Predicted structures.
• crystdb.nims.go.jp Inorganic material database. Registration needed.
• icsd.fiz-karlsruhe.de Inorganic Crystal Structure Database. Registration needed.