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) | 5.459 | 6.738 | 37.501 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.423 | 6.512 | 37.468 | 90.00 | 90.00 | 90.00 | -880.534 eV | 0.68% | Download CIF |
| MACE-OFF | P212121 (19) | 5.309 | 6.618 | 36.923 | 90.00 | 90.00 | 90.00 | -110056.424 kJ/mol | 1.01% | Download CIF |
| UMA Best | P212121 (19) | 5.444 | 6.710 | 37.508 | 90.00 | 90.00 | 90.00 | -877.482 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.579 | 6.135 | 38.205 | 90.00 | 90.00 | 90.00 | -880.057 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.424 | 6.348 | 36.916 | 90.00 | 90.00 | 90.00 | -110056.092 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.681 | 6.076 | 38.508 | 90.00 | 90.00 | 90.00 | -877.003 eV | 2.76% | 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.