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) | 6.187 | 9.998 | 11.205 | 79.31 | 80.53 | 89.55 | - | - | Download CIF |
| MACE | P-1 (2) | 5.967 | 9.595 | 10.880 | 99.77 | 92.24 | 90.04 | -448.471 eV | 4.77% | Download CIF |
| MACE-OFF | P-1 (2) | 5.897 | 9.680 | 11.100 | 101.40 | 99.60 | 90.67 | -48557.244 kJ/mol | 5.38% | Download CIF |
| UMA Best | P-1 (2) | 6.094 | 9.862 | 11.164 | 78.94 | 80.84 | 89.68 | -446.807 eV | 0.61% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.066 | 9.567 | 10.904 | 98.90 | 90.61 | 90.13 | -448.480 eV | 4.29% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.813 | 9.742 | 11.204 | 101.09 | 99.63 | 90.64 | -48557.246 kJ/mol | 5.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.794 | 9.911 | 11.689 | 100.30 | 98.21 | 92.34 | -446.749 eV | 5.77% | 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.