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) | 7.863 | 7.105 | 12.650 | 90.00 | 96.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.692 | 6.977 | 12.406 | 90.00 | 94.97 | 90.00 | -429.168 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.508 | 7.024 | 12.373 | 90.00 | 93.19 | 90.00 | -77998.583 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 7.850 | 7.105 | 12.628 | 90.00 | 96.09 | 90.00 | -427.693 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.333 | 7.092 | 12.625 | 90.00 | 91.65 | 90.00 | -429.214 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.419 | 7.067 | 12.282 | 90.00 | 92.02 | 90.00 | -77998.590 kJ/mol | 1.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.691 | 7.158 | 12.648 | 90.00 | 92.69 | 90.00 | -427.641 eV | 0.82% | 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.