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) | 7.369 | 11.313 | 16.228 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.389 | 11.307 | 16.136 | 90.00 | 90.00 | 90.00 | -901.847 eV | 0.15% | Download CIF |
| MACE-OFF | P212121 (19) | 7.225 | 11.150 | 15.886 | 90.00 | 90.00 | 90.00 | -114053.824 kJ/mol | 0.92% | Download CIF |
| UMA Best | P212121 (19) | 7.369 | 11.320 | 16.237 | 90.00 | 90.00 | 90.00 | -898.031 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.459 | 11.377 | 15.884 | 90.00 | 90.00 | 90.00 | -901.806 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.069 | 11.261 | 15.833 | 90.00 | 90.00 | 90.00 | -114053.826 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.260 | 11.429 | 16.103 | 90.00 | 90.00 | 90.00 | -897.888 eV | 0.55% | 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.