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) | 5.639 | 9.699 | 25.036 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.581 | 9.518 | 24.364 | 90.00 | 90.00 | 90.00 | -897.742 eV | 0.93% | Download CIF |
| MACE-OFF | P212121 (19) | 5.315 | 9.711 | 24.591 | 90.00 | 90.00 | 90.00 | -99683.282 kJ/mol | 1.27% | Download CIF |
| UMA Best | P212121 (19) | 5.615 | 9.658 | 24.972 | 90.00 | 90.00 | 90.00 | -893.759 eV | 0.19% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.617 | 9.469 | 24.338 | 90.00 | 90.00 | 90.00 | -897.701 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.232 | 9.854 | 24.624 | 90.00 | 90.00 | 90.00 | -99683.313 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.511 | 9.821 | 24.972 | 90.00 | 90.00 | 90.00 | -893.769 eV | 0.63% | 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.