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 | C2/c (15) | 12.044 | 7.544 | 15.093 | 90.00 | 108.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 11.916 | 7.074 | 15.294 | 90.00 | 103.68 | 90.00 | -852.233 eV | 1.88% | Download CIF |
| MACE-OFF | C2/c (15) | 12.043 | 7.436 | 14.913 | 90.00 | 108.68 | 90.00 | -123447.603 kJ/mol | 0.46% | Download CIF |
| UMA Best | C2/c (15) | 12.092 | 7.575 | 15.197 | 90.00 | 108.52 | 90.00 | -846.718 eV | 0.25% | Download CIF |
| GAFF+MACE | C2/c (15) | 12.170 | 7.347 | 14.941 | 90.00 | 105.96 | 90.00 | -425.937 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 12.456 | 7.385 | 14.723 | 90.00 | 108.49 | 90.00 | -61723.769 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.321 | 7.321 | 14.788 | 92.43 | 102.94 | 117.51 | -423.282 eV | 10.65% | 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.