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) | 9.460 | 9.873 | 10.432 | 68.27 | 69.38 | 64.61 | - | - | Download CIF |
| MACE | P-1 (2) | 9.391 | 9.499 | 10.292 | 66.86 | 68.13 | 64.04 | -508.096 eV | 1.28% | Download CIF |
| MACE-OFF | P-1 (2) | 9.254 | 9.776 | 10.077 | 66.29 | 67.77 | 63.56 | -49805.893 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 9.468 | 9.886 | 10.437 | 68.18 | 69.34 | 64.55 | -505.201 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.632 | 9.818 | 10.203 | 65.97 | 62.69 | 63.66 | -507.887 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.511 | 9.941 | 10.037 | 65.96 | 63.93 | 64.34 | -49805.822 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.589 | 10.096 | 10.151 | 66.75 | 65.35 | 64.25 | -505.124 eV | 1.60% | 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.