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) | 6.396 | 8.137 | 26.184 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.239 | 8.108 | 26.018 | 90.00 | 90.00 | 90.00 | -870.191 eV | 0.57% | Download CIF |
| MACE-OFF | P212121 (19) | 6.247 | 7.969 | 25.512 | 90.00 | 90.00 | 90.00 | -119838.024 kJ/mol | 1.16% | Download CIF |
| UMA Best | P212121 (19) | 6.398 | 8.137 | 26.211 | 90.00 | 90.00 | 90.00 | -865.496 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.191 | 8.041 | 26.914 | 90.00 | 90.00 | 90.00 | -870.197 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.410 | 7.564 | 26.196 | 90.00 | 90.00 | 90.00 | -119837.947 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.595 | 7.692 | 26.719 | 90.00 | 90.00 | 90.00 | -865.369 eV | 1.77% | 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.