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) | 9.507 | 9.570 | 47.250 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.505 | 9.535 | 47.215 | 90.00 | 90.00 | 90.00 | -2954.165 eV | 0.08% | Download CIF |
| MACE-OFF | P212121 (19) | 9.300 | 9.517 | 46.875 | 90.00 | 90.00 | 90.00 | -337481.450 kJ/mol | 0.59% | Download CIF |
| UMA Best | P212121 (19) | 9.508 | 9.571 | 47.257 | 90.00 | 90.00 | 90.00 | -2948.945 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.349 | 9.639 | 47.197 | 90.00 | 90.00 | 90.00 | -2953.679 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.281 | 9.519 | 46.276 | 90.00 | 90.00 | 90.00 | -337481.647 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.539 | 9.603 | 46.854 | 90.00 | 90.00 | 90.00 | -2948.521 eV | 0.25% | 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.