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) | 6.833 | 16.775 | 16.456 | 90.00 | 90.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.752 | 16.684 | 16.298 | 90.00 | 90.30 | 90.00 | -1221.258 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.836 | 16.402 | 15.938 | 90.00 | 90.60 | 90.00 | -148873.169 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 6.828 | 16.766 | 16.447 | 90.00 | 90.06 | 90.00 | -1215.807 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.785 | 16.621 | 16.080 | 90.00 | 90.79 | 90.00 | -1221.267 eV | 0.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.943 | 16.320 | 15.652 | 90.00 | 90.53 | 90.00 | -148873.173 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.986 | 16.494 | 16.027 | 90.00 | 92.12 | 90.00 | -1215.717 eV | 1.28% | 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.