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) | 7.037 | 8.725 | 12.816 | 90.00 | 94.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.062 | 8.034 | 13.327 | 90.00 | 98.65 | 90.00 | -525.716 eV | 2.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.779 | 8.222 | 12.850 | 90.00 | 92.63 | 90.00 | -67958.272 kJ/mol | 1.79% | Download CIF |
| UMA Best | P21/c (14) | 7.039 | 8.727 | 12.820 | 90.00 | 94.57 | 90.00 | -524.221 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.821 | 8.361 | 13.122 | 90.00 | 90.51 | 90.00 | -526.273 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.648 | 8.174 | 13.086 | 90.00 | 93.97 | 90.00 | -67958.283 kJ/mol | 2.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.025 | 8.583 | 12.843 | 90.00 | 94.91 | 90.00 | -524.190 eV | 0.37% | 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.