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) | 7.471 | 8.305 | 21.194 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.615 | 7.965 | 20.374 | 90.00 | 90.00 | 90.00 | -898.514 eV | 1.65% | Download CIF |
| MACE-OFF | P212121 (19) | 7.225 | 8.247 | 21.123 | 90.00 | 90.00 | 90.00 | -103698.660 kJ/mol | 0.72% | Download CIF |
| UMA Best | P212121 (19) | 7.471 | 8.312 | 21.219 | 90.00 | 90.00 | 90.00 | -894.867 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.697 | 7.986 | 20.418 | 90.00 | 90.00 | 90.00 | -898.466 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.231 | 8.281 | 20.867 | 90.00 | 90.00 | 90.00 | -103698.738 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.310 | 8.492 | 21.212 | 90.00 | 90.00 | 90.00 | -894.813 eV | 0.75% | 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.