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) | 9.020 | 10.486 | 12.804 | 104.78 | 98.21 | 111.53 | - | - | Download CIF |
| MACE | P-1 (2) | 8.760 | 10.062 | 12.681 | 104.55 | 96.72 | 111.95 | -650.678 eV | 1.51% | Download CIF |
| MACE-OFF | P-1 (2) | 8.700 | 9.417 | 11.992 | 75.94 | 84.83 | 74.85 | -84058.916 kJ/mol | 10.65% | Download CIF |
| UMA Best | P-1 (2) | 8.978 | 10.443 | 12.741 | 104.75 | 98.16 | 111.41 | -646.950 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.715 | 9.855 | 12.773 | 104.40 | 95.64 | 111.29 | -650.711 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.696 | 10.113 | 12.590 | 105.23 | 98.65 | 110.98 | -84768.768 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.901 | 10.415 | 12.751 | 104.51 | 98.89 | 111.05 | -646.921 eV | 0.53% | 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.