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) | 7.293 | 13.681 | 13.313 | 90.00 | 91.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.844 | 13.558 | 12.496 | 90.00 | 92.87 | 90.00 | -921.130 eV | 2.57% | Download CIF |
| MACE-OFF | P21/c (14) | 7.231 | 13.621 | 12.972 | 90.00 | 90.37 | 90.00 | -109602.469 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 7.477 | 13.693 | 13.407 | 90.00 | 92.00 | 90.00 | -918.154 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.198 | 13.508 | 14.218 | 90.00 | 104.97 | 90.00 | -920.590 eV | 2.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.250 | 13.743 | 14.327 | 90.00 | 115.13 | 90.00 | -109602.106 kJ/mol | 3.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.553 | 13.806 | 14.564 | 90.00 | 114.03 | 90.00 | -917.738 eV | 4.41% | 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.