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Cu₂O₈S₄ · hP14, SG 187

Click atom to measure distance

What you are looking at: Two energy maps for the same crystal. Each map shows how the energy changes as atoms are moved. Row (a) moves Oxygen left/right and up/down (x and z), with Sulfur held still. Row (b) moves Oxygen and Sulfur together along z. The MACE MatPES model (first column, highlighted) finds a different energy minimum from all other models — notice its crosshair sits in a different spot.

The two rows are linked: the Oxygen z position is shared. When both rows are in sync (Sulfur at its reference, Oxygen x at its reference), they describe the same physical structure. Move either atom away and the other row greys out — it no longer applies.

✓ Synced. Sulfur is at its reference position. Both rows show the same physical structure.
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Row (b) controls Sulfur z · Row (a) controls Oxygen x · each greys out the other when displaced