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) | 7.801 | 8.597 | 12.224 | 71.13 | 81.28 | 74.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.703 | 8.362 | 12.183 | 73.88 | 80.94 | 76.07 | -506.002 eV | 1.11% | Download CIF |
| MACE-OFF | P-1 (2) | 7.756 | 8.491 | 12.133 | 70.98 | 80.51 | 73.30 | -61968.943 kJ/mol | 0.66% | Download CIF |
| UMA Best | P-1 (2) | 7.811 | 8.606 | 12.246 | 71.15 | 81.27 | 74.91 | -503.587 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.818 | 8.265 | 12.010 | 76.19 | 78.47 | 77.72 | -506.022 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.854 | 8.269 | 11.863 | 73.29 | 76.91 | 76.69 | -61968.708 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.942 | 8.476 | 11.963 | 74.07 | 76.90 | 79.76 | -503.313 eV | 2.02% | 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.