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 | P2/c (13) | 24.289 | 6.679 | 25.889 | 90.00 | 111.85 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 23.909 | 6.370 | 25.597 | 90.00 | 111.59 | 90.00 | -2292.501 eV | 1.24% | Download CIF |
| MACE-OFF | P2/c (13) | 23.846 | 6.512 | 25.636 | 90.00 | 111.98 | 90.00 | -281148.513 kJ/mol | 0.90% | Download CIF |
| UMA Best | P2/c (13) | 24.297 | 6.680 | 25.897 | 90.00 | 111.86 | 90.00 | -2288.491 eV | 0.01% | Download CIF |
| GAFF+MACE | P2/c (13) | 23.916 | 6.387 | 25.314 | 90.00 | 111.33 | 90.00 | -2292.481 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P2/c (13) | 23.256 | 6.656 | 25.439 | 90.00 | 111.89 | 90.00 | -281148.269 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P2/c (13) | 23.505 | 6.873 | 25.367 | 90.00 | 112.63 | 90.00 | -2288.033 eV | 1.43% | 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.