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) | 6.177 | 8.993 | 21.188 | 90.00 | 105.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.873 | 8.943 | 19.102 | 90.00 | 102.42 | 90.00 | -724.619 eV | 2.88% | Download CIF |
| MACE-OFF | P21/c (14) | 6.031 | 8.655 | 20.575 | 90.00 | 105.04 | 90.00 | -88868.504 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 6.179 | 8.995 | 21.191 | 90.00 | 105.95 | 90.00 | -721.401 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.918 | 8.955 | 19.022 | 90.00 | 103.89 | 90.00 | -724.610 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.166 | 8.644 | 20.030 | 90.00 | 107.62 | 90.00 | -88868.499 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.232 | 8.941 | 20.478 | 90.00 | 107.40 | 90.00 | -721.363 eV | 0.93% | 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.