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) | 5.410 | 6.030 | 12.810 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.431 | 5.567 | 12.847 | 90.00 | 90.00 | 90.00 | -271.525 eV | 1.39% | Download CIF |
| MACE-OFF | P212121 (19) | 5.290 | 5.941 | 11.857 | 90.00 | 90.00 | 90.00 | -36994.829 kJ/mol | 1.86% | Download CIF |
| UMA | P212121 (19) | 5.427 | 6.101 | 12.745 | 90.00 | 90.00 | 90.00 | -269.800 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.403 | 5.744 | 12.406 | 90.00 | 90.00 | 90.00 | -271.408 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.287 | 5.783 | 12.189 | 90.00 | 90.00 | 90.00 | -36994.691 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 5.427 | 6.048 | 12.845 | 90.00 | 90.00 | 90.00 | -269.647 eV | 0.15% | 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.