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/c (14) | 13.137 | 6.376 | 21.886 | 90.00 | 122.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.087 | 5.760 | 22.077 | 90.00 | 125.85 | 90.00 | -1039.440 eV | 3.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.769 | 6.291 | 21.421 | 90.00 | 122.16 | 90.00 | -114554.017 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 13.082 | 6.315 | 21.707 | 90.00 | 122.24 | 90.00 | -1032.831 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.078 | 5.799 | 22.058 | 90.00 | 126.24 | 90.00 | -1039.405 eV | 3.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.870 | 6.297 | 21.349 | 90.00 | 122.53 | 90.00 | -114554.010 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.189 | 6.251 | 21.686 | 90.00 | 122.76 | 90.00 | -1032.845 eV | 0.55% | 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.