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) | 5.785 | 27.991 | 7.596 | 90.00 | 94.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.023 | 28.125 | 8.222 | 90.00 | 90.69 | 90.00 | -801.887 eV | 4.01% | Download CIF |
| MACE-OFF | P21/c (14) | 4.965 | 26.751 | 7.533 | 90.00 | 93.30 | 90.00 | -96769.043 kJ/mol | 3.36% | Download CIF |
| UMA | P21/c (14) | 5.786 | 27.483 | 7.479 | 90.00 | 93.68 | 90.00 | -799.423 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.008 | 28.127 | 8.233 | 90.00 | 90.72 | 90.00 | -801.893 eV | 4.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.436 | 28.000 | 7.512 | 90.00 | 90.78 | 90.00 | -97558.007 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.686 | 27.763 | 7.578 | 90.00 | 93.84 | 90.00 | -799.355 eV | 0.53% | 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.