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) | 8.892 | 9.862 | 14.647 | 90.00 | 97.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.766 | 9.948 | 14.419 | 90.00 | 97.55 | 90.00 | -848.067 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 8.724 | 9.813 | 14.324 | 90.00 | 95.59 | 90.00 | -111651.528 kJ/mol | 0.95% | Download CIF |
| UMA Best | P21/c (14) | 8.964 | 9.806 | 14.691 | 90.00 | 97.58 | 90.00 | -844.722 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.699 | 10.030 | 14.329 | 90.00 | 96.66 | 90.00 | -848.064 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.804 | 9.822 | 14.028 | 90.00 | 93.94 | 90.00 | -111651.522 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.141 | 9.894 | 14.127 | 90.00 | 94.00 | 90.00 | -844.577 eV | 1.44% | 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.