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) | 7.738 | 9.873 | 11.909 | 86.50 | 78.25 | 81.67 | - | - | Download CIF |
| MACE | P-1 (2) | 7.667 | 9.661 | 11.851 | 85.84 | 78.29 | 83.23 | -589.138 eV | 0.80% | Download CIF |
| MACE-OFF | P-1 (2) | 7.695 | 9.760 | 11.812 | 86.07 | 77.99 | 80.13 | -67393.959 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 7.746 | 9.854 | 11.924 | 86.47 | 78.30 | 81.66 | -586.675 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.656 | 9.647 | 11.863 | 85.87 | 77.96 | 83.95 | -589.139 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.912 | 9.755 | 11.616 | 86.15 | 78.20 | 79.70 | -67393.989 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.804 | 9.775 | 11.986 | 87.01 | 77.77 | 82.85 | -586.649 eV | 0.62% | 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.