Monte Carlo — DFT-Backed Metropolis Structure Search

SMAD / Monte Carlo DFT-Backed Metropolis Structure Search

Monte Carlo

Monte Carlo Evolution

Idle Step 0 / 0 T: — Best: — Accept: 0 / 0

Cluster Host (FastAPI Bridge)

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Pseudopotential Directory (on cluster)

▼Crystal Generator

Formula

Z range

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Symmetry-aware generation

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▼Cell

Lattice Constants (of currently displayed structure)

Bravais—

A—

B—

C—

Alpha—

Beta—

Gamma—

This is a read-only readout — the actual structure comes from Crystal Generator + the Metropolis chain, not manual cell editing.

▼Electronic

Ecutwfc (Ry)

k-mesh

▼Metropolis Settings

▼Move Set

▼Duplicate Detection

▼QE Input Preview

vc-relax input preview

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      Idle·—·4×4×4·60 Ry
    

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0 atoms

step —

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MC Monitor

Energy per Atom / Step (accepted trace)

Annealing Temperature / Step

Acceptance rate—

Duplicates flagged0

Chain (compact)

Step	Move	E	Status
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Current Structure — step —

Monte Carlo ready.
Configure chain setup / Metropolis settings / move set / QE settings, then Start Chain.