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 | P-1 (2) | 3.911 | 11.748 | 13.736 | 105.95 | 94.38 | 91.72 | - | - | Download CIF |
| MACE | P-1 (2) | 3.854 | 11.565 | 13.844 | 105.02 | 94.39 | 91.67 | -411.136 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 3.865 | 11.625 | 13.650 | 105.72 | 94.00 | 91.63 | -54689.692 kJ/mol | 0.54% | Download CIF |
| UMA Best | P-1 (2) | 3.928 | 11.794 | 13.789 | 105.92 | 94.46 | 91.76 | -411.004 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.811 | 11.591 | 13.949 | 105.23 | 95.14 | 90.67 | -411.128 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.822 | 11.521 | 13.959 | 72.99 | 83.70 | 89.82 | -54689.649 kJ/mol | 5.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.952 | 11.767 | 14.005 | 107.06 | 97.27 | 90.22 | -410.965 eV | 1.04% | 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.