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) | 11.391 | 6.607 | 23.451 | 90.00 | 110.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.540 | 6.701 | 22.780 | 90.00 | 110.69 | 90.00 | -1134.395 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 11.252 | 6.526 | 22.828 | 90.00 | 110.59 | 90.00 | -130665.883 kJ/mol | 0.85% | Download CIF |
| UMA Best | P21/c (14) | 11.396 | 6.611 | 23.459 | 90.00 | 110.57 | 90.00 | -1129.837 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.501 | 6.710 | 22.777 | 90.00 | 110.65 | 90.00 | -1134.410 eV | 2.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.989 | 6.588 | 23.218 | 90.00 | 112.72 | 90.00 | -130665.815 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.093 | 6.739 | 23.724 | 90.00 | 112.14 | 90.00 | -1129.690 eV | 1.11% | 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.