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) | 5.669 | 10.224 | 28.417 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.505 | 10.262 | 28.911 | 90.00 | 90.00 | 90.00 | -1113.744 eV | 0.83% | Download CIF |
| MACE-OFF | P212121 (19) | 5.516 | 10.191 | 28.259 | 90.00 | 90.00 | 90.00 | -127054.593 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 5.672 | 10.227 | 28.437 | 90.00 | 90.00 | 90.00 | -1113.351 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.561 | 10.367 | 27.396 | 90.00 | 90.00 | 90.00 | -1113.122 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.477 | 10.448 | 27.739 | 90.00 | 90.00 | 90.00 | -127054.484 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.636 | 10.440 | 28.133 | 90.00 | 90.00 | 90.00 | -1113.031 eV | 0.61% | 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.