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) | 5.504 | 12.614 | 21.635 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.239 | 13.022 | 21.107 | 90.00 | 90.00 | 90.00 | -999.799 eV | 1.75% | Download CIF |
| MACE-OFF | P212121 (19) | 5.333 | 12.529 | 21.313 | 90.00 | 90.00 | 90.00 | -118645.500 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 5.491 | 12.671 | 21.605 | 90.00 | 90.00 | 90.00 | -997.176 eV | 0.14% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.468 | 13.689 | 18.508 | 90.00 | 90.00 | 90.00 | -999.865 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.317 | 14.389 | 18.276 | 90.00 | 90.00 | 90.00 | -118645.251 kJ/mol | 5.50% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.561 | 14.437 | 18.444 | 90.00 | 90.00 | 90.00 | -996.651 eV | 5.04% | 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.