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 (4) | 9.966 | 5.757 | 14.582 | 90.00 | 92.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.889 | 5.704 | 14.283 | 90.00 | 91.71 | 90.00 | -537.267 eV | 0.69% | Download CIF |
| MACE-OFF | P21 (4) | 9.680 | 5.511 | 14.486 | 90.00 | 93.54 | 90.00 | -68351.613 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21 (4) | 9.972 | 5.760 | 14.598 | 90.00 | 92.44 | 90.00 | -534.711 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 10.281 | 5.630 | 13.772 | 90.00 | 91.42 | 90.00 | -537.270 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.063 | 5.483 | 14.006 | 90.00 | 97.10 | 90.00 | -68351.602 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21 (4) | 10.527 | 5.619 | 13.896 | 90.00 | 96.30 | 90.00 | -534.667 eV | 2.48% | 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.