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) | 4.690 | 12.474 | 21.834 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.632 | 12.311 | 22.067 | 90.00 | 90.00 | 90.00 | -874.797 eV | 0.60% | Download CIF |
| MACE-OFF | P212121 (19) | 4.617 | 12.448 | 21.291 | 90.00 | 90.00 | 90.00 | -107764.750 kJ/mol | 0.71% | Download CIF |
| UMA Best | P212121 (19) | 4.635 | 12.498 | 21.832 | 90.00 | 90.00 | 90.00 | -872.832 eV | 0.23% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.629 | 12.277 | 22.047 | 90.00 | 90.00 | 90.00 | -874.812 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.618 | 12.379 | 21.289 | 90.00 | 90.00 | 90.00 | -107764.747 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.621 | 12.444 | 21.669 | 90.00 | 90.00 | 90.00 | -872.761 eV | 0.41% | 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.