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) | 5.232 | 13.790 | 18.638 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.161 | 13.744 | 18.630 | 90.00 | 90.00 | 90.00 | -912.137 eV | 0.29% | Download CIF |
| MACE-OFF | P212121 (19) | 5.157 | 13.661 | 18.484 | 90.00 | 90.00 | 90.00 | -105579.272 kJ/mol | 0.53% | Download CIF |
| UMA Best | P212121 (19) | 5.235 | 13.796 | 18.651 | 90.00 | 90.00 | 90.00 | -909.125 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.981 | 13.874 | 18.974 | 90.00 | 90.00 | 90.00 | -912.046 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.083 | 13.642 | 18.670 | 90.00 | 90.00 | 90.00 | -105579.223 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.145 | 13.860 | 19.002 | 90.00 | 90.00 | 90.00 | -909.066 eV | 0.69% | 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.