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) | 8.596 | 9.237 | 14.155 | 94.09 | 107.13 | 105.67 | - | - | Download CIF |
| MACE | P-1 (2) | 8.628 | 9.171 | 13.918 | 74.62 | 72.03 | 76.76 | -679.676 eV | 8.19% | Download CIF |
| MACE-OFF | P-1 (2) | 8.497 | 9.169 | 14.125 | 76.44 | 72.66 | 74.12 | -93107.287 kJ/mol | 8.10% | Download CIF |
| UMA Best | P-1 (2) | 8.601 | 9.243 | 14.170 | 94.10 | 107.15 | 105.70 | -676.703 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.773 | 9.254 | 13.437 | 74.70 | 72.44 | 79.52 | -679.719 eV | 8.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.290 | 9.523 | 13.720 | 75.27 | 76.50 | 76.97 | -93107.268 kJ/mol | 8.86% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.471 | 9.357 | 14.060 | 76.03 | 73.99 | 75.40 | -676.703 eV | 8.12% | 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.