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) | 7.001 | 9.321 | 9.372 | 80.32 | 70.02 | 89.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.817 | 8.893 | 8.932 | 79.18 | 89.78 | 69.84 | -413.743 eV | 5.74% | Download CIF |
| MACE-OFF | P-1 (2) | 6.766 | 8.998 | 9.195 | 99.73 | 108.44 | 90.01 | -44826.693 kJ/mol | 6.86% | Download CIF |
| UMA Best | P-1 (2) | 6.992 | 9.314 | 9.363 | 80.24 | 70.02 | 89.42 | -410.433 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.763 | 8.869 | 9.096 | 77.66 | 69.10 | 88.64 | -413.731 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.772 | 8.911 | 9.427 | 77.58 | 70.40 | 87.66 | -44826.690 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.967 | 9.099 | 9.648 | 77.11 | 69.76 | 86.70 | -410.405 eV | 1.55% | 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.