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) | 8.215 | 10.294 | 10.851 | 90.52 | 93.09 | 104.02 | - | - | Download CIF |
| MACE | P-1 (2) | 7.993 | 10.376 | 10.723 | 90.26 | 96.91 | 103.74 | -601.771 eV | 1.18% | Download CIF |
| MACE-OFF | P-1 (2) | 8.175 | 10.177 | 10.584 | 90.46 | 93.99 | 103.51 | -71489.315 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 8.221 | 10.304 | 10.857 | 90.52 | 93.11 | 104.01 | -599.569 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.069 | 10.277 | 10.588 | 88.87 | 75.30 | 77.78 | -601.763 eV | 4.96% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.185 | 10.183 | 10.404 | 89.27 | 74.77 | 81.64 | -71489.260 kJ/mol | 4.81% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.627 | 10.275 | 10.719 | 87.92 | 72.40 | 79.13 | -599.254 eV | 5.53% | 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.