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) | 6.279 | 12.605 | 15.253 | 105.49 | 100.31 | 91.23 | - | - | Download CIF |
| MACE | P-1 (2) | 6.212 | 12.388 | 14.708 | 104.84 | 100.59 | 93.10 | -785.046 eV | 1.32% | Download CIF |
| MACE-OFF | P-1 (2) | 6.281 | 12.315 | 14.579 | 105.96 | 99.98 | 92.99 | -77152.507 kJ/mol | 1.36% | Download CIF |
| UMA Best | P-1 (2) | 6.299 | 12.637 | 15.244 | 105.49 | 100.12 | 91.60 | -781.627 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.332 | 12.295 | 14.567 | 104.76 | 100.72 | 94.37 | -785.067 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.261 | 12.383 | 14.567 | 106.36 | 99.74 | 92.74 | -77152.522 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.418 | 12.561 | 15.059 | 106.11 | 99.55 | 92.34 | -781.640 eV | 0.87% | 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.