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 (4) | 5.660 | 9.855 | 13.986 | 90.00 | 93.57 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.411 | 9.460 | 14.348 | 90.00 | 94.90 | 90.00 | -522.349 eV | 1.96% | Download CIF |
| MACE-OFF | P21 (4) | 5.569 | 9.441 | 13.690 | 90.00 | 92.96 | 90.00 | -65416.782 kJ/mol | 1.38% | Download CIF |
| UMA | P21 (4) | 5.602 | 9.750 | 14.027 | 90.00 | 92.89 | 90.00 | -521.200 eV | 0.46% | Download CIF |
| GAFF+MACE | P21 (4) | 5.370 | 9.431 | 14.539 | 90.00 | 95.51 | 90.00 | -522.362 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.614 | 9.396 | 13.557 | 90.00 | 92.69 | 90.00 | -65416.776 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA Best | P21 (4) | 5.627 | 9.751 | 14.036 | 90.00 | 93.43 | 90.00 | -521.135 eV | 0.35% | 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.