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 | P-1 (2) | 13.050 | 13.058 | 13.738 | 72.20 | 74.82 | 84.45 | - | - | Download CIF |
| MACE | P-1 (2) | 12.522 | 12.578 | 13.579 | 74.97 | 71.73 | 85.76 | -1436.206 eV | 2.14% | Download CIF |
| MACE-OFF | P-1 (2) | 12.604 | 12.777 | 13.210 | 72.36 | 77.07 | 84.69 | -153805.681 kJ/mol | 1.82% | Download CIF |
| UMA | P-1 (2) | 12.960 | 12.971 | 13.658 | 75.91 | 72.67 | 85.31 | -1427.715 eV | 0.95% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.370 | 12.571 | 13.720 | 73.13 | 72.92 | 85.63 | -1436.228 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.372 | 12.482 | 13.750 | 74.11 | 76.01 | 86.07 | -153805.679 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 12.928 | 12.934 | 13.691 | 72.51 | 75.07 | 85.36 | -1428.376 eV | 0.51% | 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.