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) | 6.696 | 7.008 | 13.965 | 90.00 | 91.92 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.277 | 6.892 | 13.612 | 90.00 | 91.76 | 90.00 | -427.173 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 6.535 | 6.786 | 13.587 | 90.00 | 92.27 | 90.00 | -55896.108 kJ/mol | 1.41% | Download CIF |
| UMA Best | P21/c (14) | 6.694 | 7.013 | 13.974 | 90.00 | 91.97 | 90.00 | -424.421 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.202 | 6.886 | 13.781 | 90.00 | 91.72 | 90.00 | -427.176 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.503 | 6.860 | 13.649 | 90.00 | 90.69 | 90.00 | -55896.091 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.528 | 6.969 | 14.043 | 90.00 | 91.61 | 90.00 | -424.409 eV | 0.63% | 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.