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) | 12.824 | 12.723 | 7.747 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.043 | 12.732 | 7.495 | 90.00 | 99.05 | 90.00 | -833.964 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 12.408 | 12.509 | 7.621 | 90.00 | 96.54 | 90.00 | -105757.618 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 12.837 | 12.715 | 7.742 | 90.00 | 96.50 | 90.00 | -831.644 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.000 | 12.695 | 7.554 | 90.00 | 98.99 | 90.00 | -833.939 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.161 | 12.704 | 7.663 | 90.00 | 96.35 | 90.00 | -105757.591 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.527 | 12.908 | 7.821 | 90.00 | 96.27 | 90.00 | -831.527 eV | 0.81% | 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.