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) | 14.968 | 15.136 | 12.966 | 90.00 | 98.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.632 | 15.219 | 12.899 | 90.00 | 98.80 | 90.00 | -1979.854 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 14.818 | 14.799 | 12.873 | 90.00 | 98.78 | 90.00 | -245774.036 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 14.972 | 15.139 | 12.970 | 90.00 | 98.95 | 90.00 | -1974.457 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.326 | 15.031 | 13.441 | 90.00 | 97.13 | 90.00 | -1979.833 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.533 | 14.747 | 13.346 | 90.00 | 98.08 | 90.00 | -245773.842 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.593 | 15.124 | 13.598 | 90.00 | 98.59 | 90.00 | -1974.067 eV | 1.28% | 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.