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) | 9.587 | 11.232 | 12.437 | 82.49 | 73.17 | 75.20 | - | - | Download CIF |
| MACE | P-1 (2) | 9.656 | 11.097 | 11.564 | 82.06 | 74.38 | 73.81 | -784.941 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 9.400 | 10.959 | 12.383 | 82.45 | 72.53 | 74.18 | -84921.877 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 9.514 | 11.200 | 12.449 | 82.72 | 72.94 | 74.90 | -781.792 eV | 0.26% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.246 | 10.812 | 11.483 | 81.78 | 79.46 | 69.71 | -784.826 eV | 4.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.479 | 11.113 | 11.988 | 82.10 | 73.76 | 73.26 | -84921.859 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.524 | 11.330 | 12.201 | 79.94 | 78.17 | 74.70 | -781.651 eV | 1.32% | 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.