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-421c (114) | 16.624 | 16.624 | 14.385 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P-421c (114) | 16.216 | 16.216 | 13.733 | 90.00 | 90.00 | 90.00 | -2510.360 eV | 1.57% | Download CIF |
| MACE-OFF | P-421c (114) | 16.145 | 16.145 | 14.230 | 90.00 | 90.00 | 90.00 | -274697.461 kJ/mol | 1.14% | Download CIF |
| UMA | P-421c (114) | 16.424 | 16.424 | 14.175 | 90.00 | 90.00 | 90.00 | -2498.324 eV | 0.64% | Download CIF |
| GAFF+MACE | P-421c (114) | 16.136 | 16.136 | 13.767 | 90.00 | 90.00 | 90.00 | -2510.370 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P-421c (114) | 15.972 | 15.972 | 14.196 | 90.00 | 90.00 | 90.00 | -274697.821 kJ/mol | 1.53% | Download CIF |
| GAFF+UMA Best | P-421c (114) | 16.514 | 16.514 | 14.195 | 90.00 | 90.00 | 90.00 | -2498.400 eV | 0.44% | 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.