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) | 5.887 | 12.027 | 18.726 | 90.00 | 101.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.755 | 11.724 | 18.396 | 90.00 | 101.25 | 90.00 | -880.356 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 5.835 | 11.732 | 18.146 | 90.00 | 102.53 | 90.00 | -105865.708 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 5.807 | 11.977 | 18.572 | 90.00 | 102.23 | 90.00 | -876.713 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.638 | 11.746 | 18.669 | 90.00 | 101.06 | 90.00 | -880.357 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.327 | 11.865 | 19.428 | 90.00 | 103.25 | 90.00 | -105865.710 kJ/mol | 2.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.203 | 12.318 | 20.024 | 90.00 | 101.75 | 90.00 | -876.648 eV | 3.53% | 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.