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) | 15.041 | 7.448 | 12.353 | 90.00 | 96.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.655 | 7.202 | 12.237 | 90.00 | 95.16 | 90.00 | -857.697 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 15.033 | 7.116 | 11.969 | 90.00 | 96.18 | 90.00 | -105881.733 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 15.050 | 7.451 | 12.356 | 90.00 | 96.57 | 90.00 | -854.849 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.023 | 7.120 | 12.055 | 90.00 | 92.73 | 90.00 | -857.663 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.813 | 7.149 | 11.765 | 90.00 | 97.35 | 90.00 | -105881.627 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.059 | 7.381 | 12.078 | 90.00 | 97.73 | 90.00 | -854.655 eV | 0.65% | 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.