HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 20.739 | 7.487 | 14.587 | 90.00 | 104.00 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.720 | 8.086 | 14.006 | 90.00 | 112.08 | 90.00 | -1387.680 eV | 3.57% | Download CIF |
| MACE-OFF | C2/c (15) | 19.993 | 7.120 | 14.553 | 90.00 | 104.72 | 90.00 | -185501.874 kJ/mol | 1.52% | Download CIF |
| UMA Best | C2/c (15) | 20.829 | 7.267 | 14.563 | 90.00 | 104.19 | 90.00 | -1381.478 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.015 | 10.678 | 13.976 | 110.09 | 90.00 | 112.04 | -693.833 eV | 23.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.116 | 10.831 | 14.536 | 105.34 | 90.00 | 109.18 | -92750.757 kJ/mol | 22.94% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.203 | 11.091 | 14.548 | 103.23 | 90.00 | 108.95 | -690.691 eV | 23.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.