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 | P212121 (19) | 6.949 | 9.238 | 17.916 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.336 | 8.854 | 15.660 | 90.00 | 90.00 | 90.00 | -782.229 eV | 3.72% | Download CIF |
| MACE-OFF | P212121 (19) | 6.924 | 8.697 | 17.401 | 90.00 | 90.00 | 90.00 | -97194.748 kJ/mol | 1.52% | Download CIF |
| UMA Best | P212121 (19) | 6.901 | 9.146 | 17.970 | 90.00 | 90.00 | 90.00 | -778.747 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.298 | 8.880 | 16.631 | 90.00 | 90.00 | 90.00 | -782.102 eV | 2.68% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.959 | 8.689 | 17.543 | 90.00 | 90.00 | 90.00 | -97194.702 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.980 | 8.965 | 17.999 | 90.00 | 90.00 | 90.00 | -778.434 eV | 0.65% | 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.