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) | 12.380 | 6.861 | 15.666 | 90.00 | 92.68 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.306 | 6.526 | 16.478 | 90.00 | 92.39 | 90.00 | -903.007 eV | 1.80% | Download CIF |
| MACE-OFF | P21/c (14) | 12.196 | 6.919 | 15.049 | 90.00 | 91.29 | 90.00 | -97453.130 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 12.403 | 6.832 | 15.555 | 90.00 | 92.43 | 90.00 | -899.904 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.180 | 7.040 | 15.756 | 90.00 | 90.84 | 90.00 | -902.649 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.990 | 7.283 | 14.548 | 90.00 | 93.19 | 90.00 | -97453.086 kJ/mol | 2.79% | Download CIF |
| GAFF+UMA | P21 (4) | 12.232 | 7.116 | 15.106 | 90.00 | 91.05 | 90.00 | -899.812 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.