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) | 9.259 | 10.214 | 11.655 | 78.91 | 68.01 | 84.17 | - | - | Download CIF |
| MACE | P-1 (2) | 9.332 | 10.190 | 11.464 | 79.36 | 67.85 | 83.30 | -686.952 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 9.266 | 10.057 | 11.463 | 79.51 | 67.59 | 84.58 | -72738.054 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 9.292 | 10.242 | 11.682 | 78.85 | 68.06 | 84.10 | -683.524 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.419 | 10.380 | 11.177 | 79.55 | 66.83 | 83.05 | -686.937 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.333 | 10.144 | 11.405 | 78.52 | 66.49 | 84.49 | -72738.046 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.448 | 10.459 | 11.512 | 78.20 | 66.61 | 84.18 | -683.453 eV | 1.14% | 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.