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) | 11.661 | 12.286 | 16.462 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.425 | 12.566 | 15.874 | 90.00 | 90.00 | 90.00 | -1670.235 eV | 1.31% | Download CIF |
| MACE-OFF | P212121 (19) | 11.409 | 12.130 | 16.308 | 90.00 | 90.00 | 90.00 | -186512.354 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 11.663 | 12.288 | 16.466 | 90.00 | 90.00 | 90.00 | -1662.440 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.899 | 12.266 | 15.717 | 90.00 | 90.00 | 90.00 | -1669.899 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.495 | 12.091 | 15.808 | 90.00 | 90.00 | 90.00 | -186512.519 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.719 | 12.256 | 16.335 | 90.00 | 90.00 | 90.00 | -1662.190 eV | 0.25% | 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.