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) | 5.901 | 9.223 | 23.356 | 96.05 | 90.81 | 95.54 | - | - | Download CIF |
| MACE | P-1 (2) | 5.965 | 9.264 | 23.149 | 95.86 | 90.92 | 94.61 | -889.150 eV | 0.52% | Download CIF |
| MACE-OFF | P-1 (2) | 5.802 | 9.053 | 22.820 | 94.81 | 90.66 | 94.66 | -80624.652 kJ/mol | 1.18% | Download CIF |
| UMA Best | P-1 (2) | 5.900 | 9.255 | 23.342 | 96.03 | 90.65 | 95.23 | -887.900 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.965 | 8.856 | 24.410 | 81.57 | 85.83 | 89.55 | -889.204 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.684 | 8.797 | 23.939 | 96.26 | 91.34 | 93.09 | -80624.616 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.801 | 9.014 | 24.356 | 97.48 | 91.01 | 93.59 | -887.812 eV | 1.71% | 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.