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 | P61 (169) | 11.841 | 11.841 | 27.028 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P61 (169) | 11.737 | 11.737 | 26.100 | 90.00 | 90.00 | 120.00 | -2069.315 eV | 0.87% | Download CIF |
| MACE-OFF | P61 (169) | 11.732 | 11.732 | 26.507 | 90.00 | 90.00 | 120.00 | -194718.661 kJ/mol | 0.63% | Download CIF |
| UMA Best | P61 (169) | 11.844 | 11.844 | 27.032 | 90.00 | 90.00 | 120.00 | -2063.433 eV | 0.01% | Download CIF |
| GAFF+MACE | P61 (169) | 11.676 | 11.676 | 25.937 | 90.00 | 90.00 | 120.00 | -2069.525 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P61 (169) | 11.759 | 11.759 | 26.588 | 90.00 | 90.00 | 120.00 | -194718.505 kJ/mol | 0.50% | Download CIF |
| GAFF+UMA | P61 (169) | 11.825 | 11.825 | 26.899 | 90.00 | 90.00 | 120.00 | -2063.214 eV | 0.12% | 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.