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) | 9.374 | 13.794 | 14.221 | 104.69 | 106.39 | 104.57 | - | - | Download CIF |
| MACE | P-1 (2) | 9.326 | 13.670 | 14.099 | 104.23 | 104.86 | 106.14 | -1096.655 eV | 0.71% | Download CIF |
| MACE-OFF | P-1 (2) | 9.255 | 13.450 | 13.894 | 67.84 | 77.38 | 70.98 | -99288.676 kJ/mol | 10.22% | Download CIF |
| UMA Best | P-1 (2) | 9.405 | 13.810 | 14.264 | 104.72 | 106.27 | 104.69 | -1096.078 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.318 | 13.668 | 14.085 | 103.95 | 105.14 | 105.91 | -1096.624 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.956 | 13.652 | 14.278 | 104.48 | 104.77 | 106.41 | -99288.588 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.420 | 13.822 | 14.367 | 104.60 | 106.83 | 104.66 | -1096.013 eV | 0.34% | 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.