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) | 9.977 | 10.200 | 10.336 | 107.61 | 91.06 | 117.43 | - | - | Download CIF |
| MACE | P-1 (2) | 9.919 | 10.057 | 10.100 | 106.65 | 91.75 | 118.36 | -602.399 eV | 0.95% | Download CIF |
| MACE-OFF | P-1 (2) | 9.709 | 9.920 | 10.194 | 71.22 | 89.52 | 61.95 | -65362.621 kJ/mol | 9.78% | Download CIF |
| UMA Best | P-1 (2) | 9.947 | 10.176 | 10.328 | 107.68 | 91.03 | 117.48 | -600.796 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.970 | 10.001 | 10.186 | 87.91 | 71.68 | 60.61 | -602.414 eV | 9.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.708 | 10.006 | 10.368 | 70.56 | 89.68 | 61.05 | -65362.596 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.797 | 10.224 | 10.475 | 108.05 | 90.20 | 118.49 | -600.765 eV | 0.78% | 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.