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) | 8.517 | 9.406 | 14.322 | 87.97 | 79.67 | 74.09 | - | - | Download CIF |
| MACE | P-1 (2) | 8.518 | 9.203 | 13.662 | 87.74 | 78.71 | 73.44 | -741.095 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 8.339 | 9.188 | 13.936 | 88.83 | 78.86 | 73.97 | -75073.712 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 8.491 | 9.382 | 14.297 | 88.01 | 79.60 | 74.09 | -737.522 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.470 | 9.283 | 13.464 | 93.77 | 95.22 | 106.03 | -740.993 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.220 | 9.402 | 13.501 | 94.70 | 94.32 | 105.97 | -75073.679 kJ/mol | 6.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.397 | 9.596 | 13.631 | 94.19 | 93.98 | 106.49 | -737.372 eV | 6.28% | 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.