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) | 8.921 | 8.807 | 22.355 | 90.00 | 110.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.754 | 8.710 | 21.650 | 90.00 | 109.39 | 90.00 | -1072.162 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 8.662 | 8.715 | 22.025 | 90.00 | 111.94 | 90.00 | -126771.733 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 8.897 | 8.790 | 22.339 | 90.00 | 110.69 | 90.00 | -1069.896 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.814 | 8.678 | 21.591 | 90.00 | 109.65 | 90.00 | -1072.168 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.776 | 8.655 | 21.917 | 90.00 | 111.99 | 90.00 | -126771.711 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.995 | 8.705 | 22.231 | 90.00 | 112.62 | 90.00 | -1069.810 eV | 0.60% | 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.