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) | 11.840 | 7.989 | 14.330 | 90.00 | 92.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.647 | 7.785 | 14.069 | 90.00 | 92.71 | 90.00 | -865.590 eV | 1.02% | Download CIF |
| MACE-OFF | P21 (4) | 11.688 | 7.537 | 14.152 | 90.00 | 93.17 | 90.00 | -101856.680 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21 (4) | 11.831 | 7.972 | 14.321 | 90.00 | 92.58 | 90.00 | -862.453 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 11.678 | 7.720 | 13.952 | 90.00 | 93.30 | 90.00 | -865.582 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.877 | 7.588 | 13.759 | 90.00 | 93.40 | 90.00 | -101856.708 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21 (4) | 12.085 | 7.963 | 13.639 | 90.00 | 94.80 | 90.00 | -862.401 eV | 1.41% | 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.