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) | 14.642 | 3.885 | 17.821 | 90.00 | 122.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.370 | 3.815 | 16.864 | 90.00 | 119.50 | 90.00 | -569.447 eV | 1.81% | Download CIF |
| MACE-OFF | P21/c (14) | 14.653 | 3.739 | 17.575 | 90.00 | 122.02 | 90.00 | -78412.985 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 14.647 | 3.887 | 17.820 | 90.00 | 122.77 | 90.00 | -565.378 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.470 | 3.773 | 16.873 | 90.00 | 119.42 | 90.00 | -569.436 eV | 1.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.653 | 3.741 | 17.555 | 90.00 | 121.92 | 90.00 | -78412.986 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.591 | 3.914 | 17.641 | 90.00 | 122.41 | 90.00 | -565.323 eV | 0.38% | 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.