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 | P212121 (19) | 7.062 | 7.600 | 29.924 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.948 | 7.477 | 29.588 | 90.00 | 90.00 | 90.00 | -1092.916 eV | 0.73% | Download CIF |
| MACE-OFF | P212121 (19) | 6.769 | 7.496 | 29.199 | 90.00 | 90.00 | 90.00 | -124603.382 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 7.026 | 7.504 | 29.981 | 90.00 | 90.00 | 90.00 | -1087.190 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.919 | 7.479 | 29.696 | 90.00 | 90.00 | 90.00 | -1092.904 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.741 | 7.471 | 29.387 | 90.00 | 90.00 | 90.00 | -124603.365 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.915 | 7.551 | 30.047 | 90.00 | 90.00 | 90.00 | -1087.189 eV | 0.52% | 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.