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) | 13.935 | 13.976 | 16.120 | 83.78 | 85.60 | 71.37 | - | - | Download CIF |
| MACE | P-1 (2) | 13.724 | 13.985 | 16.289 | 87.35 | 83.54 | 72.33 | -2067.304 eV | 1.05% | Download CIF |
| MACE-OFF | P-1 (2) | 13.779 | 13.843 | 15.989 | 83.85 | 85.84 | 71.70 | -238982.338 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 14.002 | 14.024 | 16.130 | 84.04 | 85.56 | 71.53 | -2059.573 eV | 0.19% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.574 | 13.985 | 16.469 | 87.45 | 83.33 | 73.02 | -2067.125 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.572 | 13.635 | 15.999 | 86.10 | 84.32 | 73.16 | -238982.424 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.756 | 14.038 | 16.393 | 86.12 | 83.56 | 72.82 | -2059.370 eV | 1.11% | 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.