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) | 11.949 | 9.152 | 16.991 | 90.00 | 133.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.613 | 9.132 | 16.669 | 90.00 | 132.89 | 90.00 | -905.304 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 11.800 | 8.692 | 16.508 | 90.00 | 133.73 | 90.00 | -107475.237 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 11.972 | 9.000 | 16.980 | 90.00 | 133.80 | 90.00 | -901.806 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.530 | 9.230 | 16.095 | 90.00 | 131.88 | 90.00 | -905.204 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.680 | 8.865 | 15.963 | 90.00 | 132.59 | 90.00 | -107475.096 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.923 | 9.084 | 16.642 | 90.00 | 133.63 | 90.00 | -901.712 eV | 0.51% | 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.