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) | 20.635 | 11.969 | 15.618 | 90.00 | 106.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.669 | 11.981 | 15.632 | 90.00 | 105.97 | 90.00 | -2269.703 eV | 0.07% | Download CIF |
| MACE-OFF Best | P21/c (14) | 20.638 | 11.969 | 15.620 | 90.00 | 106.00 | 90.00 | -416705.788 kJ/mol | 0.01% | Download CIF |
| UMA | P21/c (14) | 20.811 | 12.206 | 15.784 | 90.00 | 105.67 | 90.00 | -2261.986 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 20.241 | 11.988 | 15.407 | 90.00 | 99.60 | 90.00 | -2269.044 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 19.819 | 12.396 | 15.371 | 90.00 | 102.60 | 90.00 | -416705.548 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.710 | 13.043 | 15.380 | 90.00 | 99.82 | 90.00 | -2260.787 eV | 3.07% | 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.