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) | 11.456 | 11.477 | 18.613 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 11.456 | 11.477 | 18.613 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P212121 (19) | 11.281 | 11.422 | 17.612 | 90.00 | 90.00 | 90.00 | -175010.433 kJ/mol | 1.23% | Download CIF |
| UMA | P212121 (19) | 11.407 | 11.504 | 18.074 | 90.00 | 90.00 | 90.00 | -1598.807 eV | 0.59% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.158 | 11.335 | 17.669 | 90.00 | 90.00 | 90.00 | -1603.401 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.299 | 11.422 | 17.654 | 90.00 | 90.00 | 90.00 | -175010.314 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.373 | 11.486 | 18.200 | 90.00 | 90.00 | 90.00 | -1598.708 eV | 0.50% | 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.