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) | 5.833 | 10.182 | 25.563 | 90.00 | 96.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.807 | 11.018 | 24.100 | 90.00 | 96.59 | 90.00 | -898.524 eV | 2.40% | Download CIF |
| MACE-OFF | P21/c (14) | 5.842 | 10.140 | 24.965 | 90.00 | 96.58 | 90.00 | -188040.967 kJ/mol | 0.49% | Download CIF |
| UMA | P21/c (14) | 5.936 | 10.334 | 25.873 | 90.00 | 96.93 | 90.00 | -894.578 eV | 0.78% | Download CIF |
| GAFF+MACE Best | P21/c (14) | 5.833 | 10.182 | 25.563 | 90.00 | 96.54 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.059 | 9.941 | 24.966 | 90.00 | 93.94 | 90.00 | -188040.363 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.185 | 10.086 | 25.827 | 90.00 | 94.11 | 90.00 | -894.242 eV | 1.56% | 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.