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 | P21212 (18) | 9.798 | 12.450 | 7.984 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P21212 (18) | 9.709 | 12.233 | 7.782 | 90.00 | 90.00 | 90.00 | -655.437 eV | 0.86% | Download CIF |
| MACE-OFF | P21212 (18) | 9.563 | 12.341 | 7.978 | 90.00 | 90.00 | 90.00 | -74841.785 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21212 (18) | 9.803 | 12.457 | 7.988 | 90.00 | 90.00 | 90.00 | -651.914 eV | 0.03% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.974 | 12.055 | 7.640 | 90.00 | 90.00 | 90.00 | -655.457 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 9.323 | 12.387 | 8.166 | 90.00 | 90.00 | 90.00 | -74841.814 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21212 (18) | 10.088 | 12.156 | 7.890 | 90.00 | 90.00 | 90.00 | -651.881 eV | 1.08% | 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.