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) | 7.130 | 12.953 | 15.618 | 111.56 | 90.54 | 100.78 | - | - | Download CIF |
| MACE | P-1 (2) | 7.455 | 12.863 | 15.165 | 111.61 | 90.28 | 100.82 | -904.147 eV | 1.39% | Download CIF |
| MACE-OFF Best | P-1 (2) | 7.101 | 12.850 | 15.365 | 111.26 | 90.16 | 100.14 | -97368.469 kJ/mol | 0.59% | Download CIF |
| UMA | P-1 (2) | 7.313 | 12.993 | 15.507 | 111.32 | 90.52 | 100.52 | -901.382 eV | 0.64% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.588 | 12.800 | 15.038 | 109.05 | 96.77 | 100.85 | -903.988 eV | 2.70% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.187 | 12.766 | 15.272 | 109.34 | 96.58 | 99.33 | -97368.393 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.483 | 12.862 | 15.427 | 109.15 | 95.70 | 99.90 | -901.239 eV | 1.93% | 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.