Science Advances

Supplementary Materials

This PDF file includes:

  • Supplementary Methods
  • Dataset construction, validation, and provenance
  • fig. S1. Convex hull in the binary A-B system.
  • fig. S2. Phonon density of states for lattice-stable low-energy predicted Fe2O3 polymorphs.
  • fig. S3. Phase stability errors should be referenced to adjacent phases in a convex hull, rather than the elemental states.
  • fig. S4. Fraction of metastable phases in a convex hull with formation energies jittered by 24 meV/atom random Gaussian variable.
  • fig. S5. Probabilities of attaining same stable phases or same stable compositions under a convex hull jittered by random DFT error.
  • fig. S6. Cumulative distribution of volume changes in the Materials Project.
  • fig. S7. Cumulative distribution of bond length changes in the Materials Project.
  • fig. S8. Large change in bond length between the ICSD and computed entry for Ba2CoO4.
  • fig. S9. Large change in bond length between the ICSD and computed entry for SnF2.
  • fig. S10. Energy distribution of metastable binary oxide polymorphs in the Materials Project, sorted by provenance.
  • fig. S11. Gaussian kernel distribution of the formation energies of both stable and metastable ICSD entries in the Materials Project.
  • table S1. Data Table for Fig. 1: Metastability by Chemistry
  • table S2. Data Table for Fig. 2: Metastability by Composition

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