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) | 4.957 | 6.990 | 39.749 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.831 | 6.869 | 39.131 | 90.00 | 90.00 | 90.00 | -913.146 eV | 0.97% | Download CIF |
| MACE-OFF | P212121 (19) | 4.776 | 6.917 | 40.212 | 90.00 | 90.00 | 90.00 | -123581.049 kJ/mol | 0.98% | Download CIF |
| UMA Best | P212121 (19) | 4.961 | 6.996 | 39.788 | 90.00 | 90.00 | 90.00 | -913.746 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.794 | 6.790 | 39.502 | 90.00 | 90.00 | 90.00 | -913.109 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.788 | 6.907 | 40.134 | 90.00 | 90.00 | 90.00 | -123581.012 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.891 | 6.943 | 39.907 | 90.00 | 90.00 | 90.00 | -913.642 eV | 0.40% | 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.