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) | 10.437 | 12.043 | 12.681 | 67.95 | 71.05 | 78.08 | - | - | Download CIF |
| MACE | P-1 (2) | 10.325 | 11.699 | 12.109 | 69.08 | 71.65 | 79.87 | -829.392 eV | 1.73% | Download CIF |
| MACE-OFF | P-1 (2) | 10.140 | 11.709 | 12.349 | 68.17 | 71.71 | 79.35 | -79410.499 kJ/mol | 1.57% | Download CIF |
| UMA Best | P-1 (2) | 10.414 | 12.016 | 12.553 | 67.89 | 71.33 | 78.46 | -826.133 eV | 0.31% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.179 | 11.899 | 12.319 | 67.55 | 71.25 | 78.95 | -829.034 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.081 | 11.885 | 12.557 | 66.98 | 71.44 | 78.86 | -79410.453 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.198 | 11.960 | 12.673 | 66.83 | 70.86 | 78.44 | -826.033 eV | 0.66% | 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.