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) | 8.371 | 11.419 | 28.685 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.273 | 11.095 | 28.066 | 90.00 | 90.00 | 90.00 | -1897.725 eV | 1.03% | Download CIF |
| MACE-OFF | P212121 (19) | 8.134 | 11.047 | 28.097 | 90.00 | 90.00 | 90.00 | -182331.919 kJ/mol | 1.36% | Download CIF |
| UMA Best | P212121 (19) | 8.333 | 11.278 | 28.669 | 90.00 | 90.00 | 90.00 | -1888.611 eV | 0.29% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.120 | 11.313 | 28.286 | 90.00 | 90.00 | 90.00 | -1897.485 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.014 | 11.194 | 28.087 | 90.00 | 90.00 | 90.00 | -182331.868 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.173 | 11.496 | 28.545 | 90.00 | 90.00 | 90.00 | -1888.528 eV | 0.59% | 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.