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) | 9.377 | 10.292 | 12.467 | 75.49 | 70.70 | 64.50 | - | - | Download CIF |
| MACE | P-1 (2) | 9.241 | 9.993 | 12.492 | 78.32 | 71.52 | 65.84 | -698.700 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 9.272 | 10.085 | 12.303 | 74.59 | 70.39 | 64.66 | -85109.398 kJ/mol | 0.87% | Download CIF |
| UMA Best | P-1 (2) | 9.384 | 10.296 | 12.475 | 75.48 | 70.69 | 64.51 | -694.325 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.207 | 9.836 | 12.514 | 79.48 | 70.79 | 66.81 | -698.708 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.347 | 10.188 | 12.116 | 74.30 | 70.61 | 64.35 | -85109.358 kJ/mol | 0.82% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.486 | 10.357 | 12.297 | 75.59 | 70.97 | 64.12 | -694.300 eV | 0.60% | 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.