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) | 15.250 | 14.469 | 14.588 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 15.179 | 14.517 | 14.412 | 90.00 | 90.00 | 90.00 | -2216.377 eV | 0.33% | Download CIF |
| MACE-OFF | Pbcn (60) | 14.866 | 14.290 | 13.861 | 90.00 | 90.00 | 90.00 | -232268.483 kJ/mol | 1.46% | Download CIF |
| UMA Best | Pbcn (60) | 15.208 | 14.477 | 14.413 | 90.00 | 90.00 | 90.00 | -2205.534 eV | 0.25% | Download CIF |
| GAFF+MACE | Pbcn (60) | 15.525 | 14.513 | 14.121 | 90.00 | 90.00 | 90.00 | -2215.902 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 15.461 | 14.340 | 13.763 | 90.00 | 90.00 | 90.00 | -232266.842 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | Pbcn (60) | 15.595 | 14.466 | 14.280 | 90.00 | 90.00 | 90.00 | -2204.727 eV | 0.73% | 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.