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 | P212121 (19) | 9.482 | 12.211 | 14.538 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.428 | 12.070 | 14.332 | 90.00 | 90.00 | 90.00 | -1116.921 eV | 0.52% | Download CIF |
| MACE-OFF | P212121 (19) | 9.287 | 12.029 | 14.402 | 90.00 | 90.00 | 90.00 | -146957.162 kJ/mol | 0.75% | Download CIF |
| UMA Best | P212121 (19) | 9.483 | 12.214 | 14.542 | 90.00 | 90.00 | 90.00 | -1113.773 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.705 | 12.009 | 14.397 | 90.00 | 90.00 | 90.00 | -1116.520 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.438 | 11.950 | 14.178 | 90.00 | 90.00 | 90.00 | -146956.852 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.559 | 12.121 | 14.587 | 90.00 | 90.00 | 90.00 | -1113.422 eV | 0.31% | 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.