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) | 9.175 | 10.351 | 23.462 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.087 | 10.091 | 22.752 | 90.00 | 90.00 | 90.00 | -1486.934 eV | 1.08% | Download CIF |
| MACE-OFF | P212121 (19) | 8.869 | 9.990 | 23.083 | 90.00 | 90.00 | 90.00 | -148005.653 kJ/mol | 1.41% | Download CIF |
| UMA Best | P212121 (19) | 9.159 | 10.264 | 23.357 | 90.00 | 90.00 | 90.00 | -1479.806 eV | 0.24% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.036 | 10.276 | 22.642 | 90.00 | 90.00 | 90.00 | -1486.667 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.844 | 10.208 | 22.963 | 90.00 | 90.00 | 90.00 | -148005.593 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.965 | 10.412 | 23.117 | 90.00 | 90.00 | 90.00 | -1479.758 eV | 0.72% | 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.