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) | 6.979 | 15.233 | 16.637 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.516 | 15.022 | 15.993 | 90.00 | 90.00 | 90.00 | -1213.377 eV | 1.98% | Download CIF |
| MACE-OFF | P212121 (19) | 6.450 | 15.286 | 16.423 | 90.00 | 90.00 | 90.00 | -164368.736 kJ/mol | 1.54% | Download CIF |
| UMA Best | P212121 (19) | 6.955 | 15.216 | 16.613 | 90.00 | 90.00 | 90.00 | -1205.365 eV | 0.10% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.521 | 15.021 | 16.080 | 90.00 | 90.00 | 90.00 | -1213.355 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.740 | 15.204 | 16.428 | 90.00 | 90.00 | 90.00 | -164368.282 kJ/mol | 0.81% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.035 | 15.142 | 16.563 | 90.00 | 90.00 | 90.00 | -1205.092 eV | 0.31% | 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.