One approach for the creation of materials databases is described in detail in Reference 43. Examples of such databases include Citrine Informatics (44) for physical properties of nearly 30,000 chemical compounds, the Clean Energy Project database (45) for electronic properties of organic compounds used in plastic solar cells, The Materials Project (46) at MIT/LBNL and the Automatic-FLOW for Materials Discovery project (47) at Duke University for large-scale data from electronic structure computations of compounds, CALPHAD (48) for computationally derived thermodynamic properties of various thermodynamic phases, and the Open Quantum Materials Database (49) at Northwestern University for density functional theory–calculated thermodynamic and structural properties of nearly 300,000 compounds.
Kalidindi, S. R., & De Graef, M. (2015). Materials data science: current status and future outlook. Annual Review of Materials Research, 45, 171-193.