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) | 5.123 | 8.776 | 9.268 | 62.25 | 75.26 | 82.64 | - | - | Download CIF |
| MACE | P-1 (2) | 5.052 | 8.608 | 9.158 | 62.49 | 75.12 | 82.88 | -246.976 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 5.117 | 8.659 | 9.154 | 61.86 | 75.92 | 83.56 | -38155.480 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 5.144 | 8.806 | 9.317 | 62.39 | 75.00 | 82.21 | -245.851 eV | 0.29% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.037 | 8.582 | 9.085 | 62.99 | 75.35 | 84.11 | -246.973 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.169 | 8.549 | 9.081 | 117.70 | 97.47 | 96.31 | -38155.485 kJ/mol | 9.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.042 | 8.905 | 9.290 | 63.95 | 75.78 | 83.54 | -245.834 eV | 0.84% | 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.