Materials Project vs AFLOW vs OQMD vs JARVIS-DFT (2026)
Querying the same compound in Materials Project and AFLOW returns different formation energies. Both values are correct. They used different DFT functionals, different pseudopotentials, different reference states. That’s not an error. That’s the thing you need to understand before you build a training set from any of them. Materials Project, AFLOW, OQMD, and JARVIS-DFT each make different computational choices. Here’s what those choices mean for your workflow. What each database actually offers Materials Project ~155,000 inorganic compounds (check materialsproject.org for the current count; it grows regularly). The mp-api Python client is the best-designed API in this space: clean, typed, easy to filter on any property. Calculations use GGA+U for most compounds, with r2SCAN available for a growing subset. ...