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) | 9.005 | 9.366 | 12.179 | 75.30 | 74.76 | 64.89 | - | - | Download CIF |
| MACE | P-1 (2) | 8.974 | 9.357 | 12.004 | 75.12 | 74.25 | 66.09 | -587.860 eV | 0.49% | Download CIF |
| MACE-OFF | P-1 (2) | 8.840 | 9.091 | 11.806 | 75.87 | 75.14 | 64.65 | -61563.205 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 8.971 | 9.316 | 12.119 | 75.32 | 74.80 | 64.83 | -586.613 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.972 | 9.328 | 11.889 | 74.83 | 75.20 | 66.05 | -587.805 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.875 | 9.167 | 11.923 | 75.08 | 75.10 | 63.94 | -61563.182 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.967 | 9.301 | 12.111 | 74.61 | 75.12 | 63.76 | -586.601 eV | 0.48% | 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.