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) | 8.208 | 8.741 | 11.540 | 102.83 | 102.44 | 104.09 | - | - | Download CIF |
| MACE | P-1 (2) | 8.265 | 8.838 | 11.750 | 103.76 | 104.51 | 103.82 | -524.487 eV | 0.91% | Download CIF |
| MACE-OFF | P-1 (2) | 8.117 | 8.657 | 11.471 | 102.45 | 102.97 | 104.27 | -64064.710 kJ/mol | 0.55% | Download CIF |
| UMA Best | P-1 (2) | 8.212 | 8.752 | 11.553 | 102.79 | 102.46 | 104.08 | -522.294 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.268 | 8.522 | 12.116 | 109.67 | 103.50 | 97.34 | -524.492 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.849 | 8.701 | 11.998 | 104.53 | 107.89 | 99.32 | -64064.638 kJ/mol | 2.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.986 | 8.859 | 12.141 | 105.58 | 108.45 | 97.96 | -522.201 eV | 2.92% | 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.