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 | P21 (4) | 9.372 | 6.075 | 16.592 | 90.00 | 104.92 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.198 | 5.950 | 16.373 | 90.00 | 104.80 | 90.00 | -620.054 eV | 0.88% | Download CIF |
| MACE-OFF | P21 (4) | 9.131 | 5.976 | 16.455 | 90.00 | 105.03 | 90.00 | -73862.890 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21 (4) | 9.343 | 6.029 | 16.588 | 90.00 | 105.18 | 90.00 | -617.371 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.793 | 5.899 | 17.022 | 90.00 | 104.45 | 90.00 | -620.047 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.944 | 6.009 | 16.303 | 90.00 | 102.18 | 90.00 | -73862.849 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21 (4) | 9.089 | 6.093 | 16.483 | 90.00 | 102.29 | 90.00 | -617.227 eV | 0.91% | 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.