  A thorough in situ characterization of materials at extreme conditions is
challenging, and computational tools such as crystal structural search methods
in combination with ab initio calculations are widely used to guide experiments
by predicting the composition, structure, and properties of high-pressure
compounds. However, such techniques are usually computationally expensive and
not suitable for large-scale combinatorial exploration. On the other hand,
data-driven computational approaches using large materials databases are useful
for the analysis of energetics and stability of hundreds of thousands of
compounds, but their utility for materials discovery is largely limited to
idealized conditions of zero temperature and pressure. Here, we present a novel
framework combining the two computational approaches, using a simple linear
approximation to the enthalpy of a compound in conjunction with
ambient-conditions data currently available in high-throughput databases of
calculated materials properties. We demonstrate its utility by explaining the
occurrence of phases in nature that are not ground states at ambient conditions
and estimating the pressures at which such ambient-metastable phases become
thermodynamically accessible, as well as guiding the exploration of
ambient-immiscible binary systems via sophisticated structural search methods
to discover new stable high-pressure phases.
