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) | 10.784 | 11.527 | 8.752 | 90.00 | 108.20 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.784 | 11.527 | 8.752 | 90.00 | 108.20 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.767 | 11.065 | 8.478 | 90.00 | 104.67 | 90.00 | -124355.649 kJ/mol | 1.54% | Download CIF |
| UMA | P21/c (14) | 10.921 | 11.691 | 8.803 | 90.00 | 108.51 | 90.00 | -543.435 eV | 0.57% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.595 | 12.957 | 8.842 | 90.00 | 116.27 | 90.00 | -544.428 eV | 4.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.683 | 11.095 | 8.445 | 90.00 | 104.11 | 90.00 | -124355.641 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.479 | 12.177 | 8.813 | 90.00 | 110.50 | 90.00 | -543.373 eV | 1.74% | 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.