Analysis¶

Analysis starts with collected records, not with a new storage layer. Query a local store using its search DSL, pass compositions and energies to httk-analyse, and keep the returned hull or phase diagram as the immutable analysis snapshot. For a binary phase diagram, the documented API is:

from httk.analyse.matsci import PhaseDiagram

diagram = PhaseDiagram.from_compositions(
    [{"A": 1}, {"B": 1}, {"A": 1, "B": 1}],
    [0.0, 0.0, -2.0],
    ids=["A", "B", "AB"],
)
assert tuple(diagram.hull_indices) == (0, 1, 2)
assert diagram.energy_above_hull[2] == 0.0

energy_above_hull identifies entries above the stable lower envelope, while phase_lines exposes the supported boundaries. Query stores before building a diagram so the analysis input is explicit and reproducible. For data outside your local store, OptimadeStore is the synchronous read-only OPTIMADE client; discover an endpoint, query it, and save any resources you want to analyze locally.

Analysis¶

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