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 | P21 (4) | 4.001 | 11.911 | 12.496 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.989 | 11.954 | 12.178 | 90.00 | 95.07 | 90.00 | -413.532 eV | 0.55% | Download CIF |
| MACE-OFF | P21 (4) | 4.030 | 11.322 | 12.465 | 90.00 | 96.32 | 90.00 | -49705.358 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 3.981 | 11.853 | 12.459 | 90.00 | 94.90 | 90.00 | -412.413 eV | 0.21% | Download CIF |
| GAFF+MACE | P21 (4) | 3.993 | 11.955 | 12.046 | 90.00 | 92.88 | 90.00 | -413.534 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 3.998 | 11.483 | 12.388 | 90.00 | 94.08 | 90.00 | -49705.350 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P21 (4) | 3.981 | 11.847 | 12.422 | 90.00 | 92.67 | 90.00 | -412.369 eV | 0.48% | 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.