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) | 9.639 | 11.250 | 12.840 | 74.82 | 86.33 | 67.37 | - | - | Download CIF |
| MACE | P-1 (2) | 9.394 | 11.037 | 12.604 | 75.56 | 87.90 | 67.58 | -807.957 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.394 | 10.848 | 12.342 | 76.95 | 86.58 | 67.17 | -86792.519 kJ/mol | 1.90% | Download CIF |
| UMA Best | P-1 (2) | 9.566 | 11.182 | 12.730 | 75.67 | 86.53 | 67.22 | -803.047 eV | 0.48% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.463 | 11.422 | 12.146 | 77.63 | 86.04 | 72.38 | -807.529 eV | 2.21% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.350 | 11.504 | 11.554 | 81.33 | 72.45 | 86.28 | -86791.780 kJ/mol | 6.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.715 | 11.863 | 11.901 | 77.47 | 86.17 | 72.18 | -802.314 eV | 2.96% | 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.