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) | 10.616 | 7.352 | 9.845 | 90.00 | 112.78 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.616 | 7.352 | 9.845 | 90.00 | 112.78 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 10.069 | 6.856 | 9.853 | 90.00 | 112.17 | 90.00 | -68610.427 kJ/mol | 2.05% | Download CIF |
| UMA | P21/c (14) | 10.706 | 7.376 | 9.810 | 90.00 | 112.88 | 90.00 | -450.509 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.781 | 7.125 | 9.311 | 90.00 | 110.68 | 90.00 | -451.995 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.396 | 6.854 | 9.897 | 90.00 | 116.10 | 90.00 | -68610.350 kJ/mol | 1.87% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.902 | 7.324 | 9.844 | 90.00 | 115.26 | 90.00 | -450.483 eV | 0.74% | 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.