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) | 10.929 | 8.899 | 7.290 | 90.00 | 92.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.902 | 8.757 | 7.287 | 90.00 | 92.84 | 90.00 | -456.990 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 10.408 | 8.863 | 7.011 | 90.00 | 95.57 | 90.00 | -63673.470 kJ/mol | 1.75% | Download CIF |
| UMA Best | P21/c (14) | 10.941 | 8.917 | 7.290 | 90.00 | 92.91 | 90.00 | -454.999 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.834 | 8.725 | 7.416 | 90.00 | 94.16 | 90.00 | -456.954 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.605 | 8.854 | 6.978 | 90.00 | 94.17 | 90.00 | -63673.468 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.733 | 8.903 | 7.193 | 90.00 | 92.93 | 90.00 | -455.009 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.