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 | P21/c (14) | 8.971 | 15.111 | 18.714 | 90.00 | 106.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.792 | 14.977 | 18.532 | 90.00 | 106.91 | 90.00 | -1651.557 eV | 0.67% | Download CIF |
| MACE-OFF | P21/c (14) | 8.779 | 14.831 | 18.489 | 90.00 | 106.68 | 90.00 | -194249.069 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 8.980 | 15.125 | 18.742 | 90.00 | 106.66 | 90.00 | -1642.649 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.779 | 15.034 | 18.795 | 90.00 | 107.24 | 90.00 | -1651.290 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.794 | 14.897 | 18.558 | 90.00 | 107.22 | 90.00 | -194248.979 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.978 | 15.204 | 18.939 | 90.00 | 107.33 | 90.00 | -1642.314 eV | 0.38% | 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.