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) | 8.410 | 8.612 | 10.000 | 84.56 | 80.56 | 73.60 | - | - | Download CIF |
| MACE | P-1 (2) | 8.299 | 8.598 | 9.737 | 79.30 | 82.81 | 71.99 | -460.295 eV | 1.53% | Download CIF |
| MACE-OFF | P-1 (2) | 8.195 | 8.459 | 9.659 | 83.85 | 81.75 | 71.48 | -47895.235 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 8.425 | 8.624 | 10.000 | 84.50 | 80.55 | 73.41 | -457.895 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.140 | 8.749 | 9.774 | 78.17 | 81.94 | 71.26 | -460.313 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.182 | 8.513 | 9.587 | 83.69 | 82.21 | 71.23 | -47895.245 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.341 | 8.595 | 9.842 | 84.06 | 81.69 | 71.94 | -457.894 eV | 0.74% | 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.