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 | Pbcn (60) | 30.460 | 8.738 | 27.500 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 29.963 | 8.574 | 27.416 | 90.00 | 90.00 | 90.00 | -4890.342 eV | 0.64% | Download CIF |
| MACE-OFF | Pbcn (60) | 30.162 | 8.550 | 27.543 | 90.00 | 90.00 | 90.00 | -593590.678 kJ/mol | 0.55% | Download CIF |
| UMA Best | Pbcn (60) | 30.462 | 8.739 | 27.505 | 90.00 | 90.00 | 90.00 | -4881.553 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 30.262 | 8.211 | 28.108 | 90.00 | 90.00 | 90.00 | -4889.367 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 29.469 | 8.782 | 27.334 | 90.00 | 90.00 | 90.00 | -593590.047 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | Pbcn (60) | 29.852 | 8.876 | 27.764 | 90.00 | 90.00 | 90.00 | -4881.269 eV | 0.76% | 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.