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) | 6.221 | 12.571 | 17.303 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.033 | 12.231 | 17.067 | 90.00 | 90.00 | 90.00 | -863.616 eV | 1.18% | Download CIF |
| MACE-OFF | P212121 (19) | 6.161 | 12.191 | 16.916 | 90.00 | 90.00 | 90.00 | -115394.207 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 6.222 | 12.571 | 17.308 | 90.00 | 90.00 | 90.00 | -854.321 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.017 | 12.243 | 17.029 | 90.00 | 90.00 | 90.00 | -863.577 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.206 | 12.208 | 16.672 | 90.00 | 90.00 | 90.00 | -115394.179 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.296 | 12.508 | 17.015 | 90.00 | 90.00 | 90.00 | -854.201 eV | 0.56% | 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.