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) | 6.532 | 16.171 | 15.690 | 90.00 | 105.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.292 | 16.608 | 15.912 | 90.00 | 103.90 | 90.00 | -1083.938 eV | 1.46% | Download CIF |
| MACE-OFF | P21/c (14) | 6.442 | 15.795 | 16.302 | 90.00 | 108.87 | 90.00 | -110229.647 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 6.517 | 16.355 | 15.973 | 90.00 | 105.98 | 90.00 | -1081.231 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.098 | 16.893 | 15.752 | 90.00 | 105.58 | 90.00 | -1084.034 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.433 | 15.695 | 16.034 | 90.00 | 109.78 | 90.00 | -110229.915 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.455 | 16.480 | 15.766 | 90.00 | 106.64 | 90.00 | -1081.066 eV | 0.68% | 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.