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) | 7.874 | 13.174 | 15.846 | 88.79 | 76.77 | 88.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.814 | 13.210 | 15.623 | 89.69 | 77.45 | 87.20 | -1092.416 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 7.819 | 12.681 | 15.683 | 90.93 | 104.07 | 90.83 | -120592.165 kJ/mol | 3.86% | Download CIF |
| UMA Best | P-1 (2) | 7.878 | 13.175 | 15.853 | 88.80 | 76.77 | 88.45 | -1089.273 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.605 | 13.539 | 15.377 | 88.94 | 77.38 | 89.97 | -1092.199 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.622 | 13.395 | 15.543 | 89.35 | 76.24 | 90.00 | -120591.860 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.675 | 13.641 | 15.585 | 88.99 | 76.91 | 90.00 | -1088.910 eV | 1.46% | 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.