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) | 18.523 | 6.161 | 14.549 | 90.00 | 107.16 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.013 | 5.843 | 14.335 | 90.00 | 102.55 | 90.00 | -1124.602 eV | 1.99% | Download CIF |
| MACE-OFF | C2/c (15) | 18.247 | 6.097 | 14.276 | 90.00 | 107.68 | 90.00 | -119711.770 kJ/mol | 0.78% | Download CIF |
| UMA Best | C2/c (15) | 18.450 | 6.129 | 14.485 | 90.00 | 107.18 | 90.00 | -1120.867 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.001 | 5.867 | 14.352 | 90.00 | 104.31 | 90.00 | -562.286 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.333 | 6.048 | 14.498 | 90.00 | 110.09 | 90.00 | -59855.865 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.077 | 9.730 | 14.664 | 72.20 | 90.00 | 71.80 | -560.401 eV | 25.91% | 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.