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) | 8.414 | 9.952 | 10.373 | 73.06 | 71.39 | 72.52 | - | - | Download CIF |
| MACE | P-1 (2) | 9.298 | 9.440 | 10.046 | 73.24 | 75.58 | 64.49 | -516.313 eV | 4.28% | Download CIF |
| MACE-OFF | P-1 (2) | 8.171 | 9.784 | 10.047 | 73.87 | 72.13 | 73.28 | -59091.831 kJ/mol | 1.50% | Download CIF |
| UMA Best | P-1 (2) | 8.416 | 9.953 | 10.378 | 73.04 | 71.39 | 72.55 | -515.049 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.254 | 9.610 | 10.417 | 77.52 | 72.84 | 76.53 | -516.121 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.843 | 9.826 | 10.214 | 75.53 | 74.83 | 74.75 | -59091.842 kJ/mol | 2.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.931 | 10.024 | 10.422 | 76.38 | 74.99 | 75.28 | -514.914 eV | 2.05% | 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.