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) | 9.840 | 13.807 | 14.206 | 61.39 | 79.76 | 81.99 | - | - | Download CIF |
| MACE Best | P-1 (2) | 9.604 | 13.368 | 13.882 | 61.36 | 79.66 | 82.60 | -1109.704 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 9.319 | 13.501 | 13.758 | 62.94 | 79.36 | 81.08 | -132825.975 kJ/mol | 2.04% | Download CIF |
| UMA | P-1 (2) | 9.680 | 13.753 | 14.167 | 119.03 | 92.50 | 97.91 | -1104.956 eV | 8.37% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.389 | 13.524 | 13.806 | 117.92 | 93.06 | 97.11 | -1109.655 eV | 9.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.148 | 13.613 | 13.956 | 61.98 | 79.08 | 80.60 | -132825.978 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.238 | 13.931 | 14.219 | 117.28 | 92.35 | 98.31 | -1104.917 eV | 9.04% | 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.