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) | 12.541 | 13.946 | 15.358 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 12.194 | 13.519 | 14.999 | 90.00 | 90.00 | 90.00 | -1713.146 eV | 1.36% | Download CIF |
| MACE-OFF | P212121 (19) | 12.204 | 13.679 | 15.094 | 90.00 | 90.00 | 90.00 | -183028.235 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 12.519 | 13.937 | 15.345 | 90.00 | 90.00 | 90.00 | -1705.222 eV | 0.05% | Download CIF |
| GAFF+MACE | P212121 (19) | 12.226 | 13.483 | 14.939 | 90.00 | 90.00 | 90.00 | -1712.688 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 12.199 | 13.635 | 15.033 | 90.00 | 90.00 | 90.00 | -183028.110 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 12.458 | 13.836 | 15.164 | 90.00 | 90.00 | 90.00 | -1705.075 eV | 0.45% | 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.