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) | 10.926 | 5.143 | 19.433 | 90.00 | 104.30 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.726 | 5.115 | 19.245 | 90.00 | 104.03 | 90.00 | -686.766 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 10.782 | 5.009 | 18.907 | 90.00 | 104.46 | 90.00 | -79009.019 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21 (4) | 10.876 | 5.100 | 19.359 | 90.00 | 104.30 | 90.00 | -683.930 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 10.571 | 5.125 | 19.352 | 90.00 | 104.17 | 90.00 | -686.769 eV | 0.68% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.773 | 4.989 | 18.895 | 90.00 | 104.32 | 90.00 | -79009.033 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21 (4) | 10.854 | 5.088 | 19.356 | 90.00 | 104.30 | 90.00 | -683.933 eV | 0.35% | 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.