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 | Pbcn (60) | 13.513 | 11.310 | 21.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 13.567 | 10.985 | 20.947 | 90.00 | 90.00 | 90.00 | -2264.674 eV | 0.63% | Download CIF |
| MACE-OFF | Pbcn (60) | 13.407 | 10.990 | 20.237 | 90.00 | 90.00 | 90.00 | -233356.221 kJ/mol | 1.25% | Download CIF |
| UMA Best | Pbcn (60) | 13.516 | 11.312 | 21.057 | 90.00 | 90.00 | 90.00 | -2253.472 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 13.607 | 10.920 | 20.837 | 90.00 | 90.00 | 90.00 | -2265.062 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 13.524 | 11.018 | 20.075 | 90.00 | 90.00 | 90.00 | -233356.216 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | Pbcn (60) | 13.701 | 11.155 | 20.852 | 90.00 | 90.00 | 90.00 | -2253.184 eV | 0.62% | 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.