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 | P42/n (86) | 17.605 | 17.605 | 11.298 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P42/n (86) | 16.964 | 16.964 | 11.018 | 90.00 | 90.00 | 90.00 | -2354.216 eV | 1.63% | Download CIF |
| MACE-OFF | P42/n (86) | 17.421 | 17.421 | 10.905 | 90.00 | 90.00 | 90.00 | -261539.618 kJ/mol | 0.93% | Download CIF |
| UMA Best | P42/n (86) | 17.609 | 17.609 | 11.298 | 90.00 | 90.00 | 90.00 | -2340.221 eV | 0.01% | Download CIF |
| GAFF+MACE | P42/n (86) | 17.329 | 17.329 | 10.820 | 90.00 | 90.00 | 90.00 | -2352.883 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P42/n (86) | 17.797 | 17.797 | 10.737 | 90.00 | 90.00 | 90.00 | -261539.239 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P42/n (86) | 18.004 | 18.004 | 10.993 | 90.00 | 90.00 | 90.00 | -2339.996 eV | 1.21% | 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.