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) | 7.213 | 12.426 | 7.160 | 90.00 | 106.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.204 | 12.156 | 7.720 | 90.00 | 108.93 | 90.00 | -408.146 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 7.190 | 12.281 | 7.033 | 90.00 | 109.27 | 90.00 | -75220.690 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 7.181 | 12.462 | 7.181 | 90.00 | 106.78 | 90.00 | -407.421 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.143 | 11.765 | 9.056 | 90.00 | 119.87 | 90.00 | -408.298 eV | 6.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.196 | 12.283 | 7.040 | 90.00 | 109.53 | 90.00 | -75220.694 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.144 | 12.565 | 7.089 | 90.00 | 104.91 | 90.00 | -407.378 eV | 0.69% | 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.