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) | 9.559 | 10.505 | 47.691 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.407 | 10.248 | 46.431 | 90.00 | 90.00 | 90.00 | -3119.511 eV | 1.11% | Download CIF |
| MACE-OFF | P212121 (19) | 9.471 | 10.362 | 46.806 | 90.00 | 90.00 | 90.00 | -349383.887 kJ/mol | 0.69% | Download CIF |
| UMA Best | P212121 (19) | 9.493 | 10.491 | 47.071 | 90.00 | 90.00 | 90.00 | -3110.474 eV | 0.35% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.584 | 10.060 | 45.028 | 90.00 | 90.00 | 90.00 | -3119.143 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.686 | 10.092 | 45.118 | 90.00 | 90.00 | 90.00 | -349384.507 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.481 | 10.424 | 47.107 | 90.00 | 90.00 | 90.00 | -3110.126 eV | 0.47% | 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.