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) | 10.771 | 8.266 | 9.972 | 90.00 | 103.43 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.785 | 8.302 | 9.790 | 90.00 | 103.23 | 90.00 | -584.387 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 11.627 | 8.108 | 9.020 | 90.00 | 95.87 | 90.00 | -100156.406 kJ/mol | 3.93% | Download CIF |
| UMA | P21/c (14) | 10.873 | 8.356 | 10.090 | 90.00 | 103.34 | 90.00 | -581.485 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.000 | 9.088 | 8.639 | 90.00 | 99.87 | 90.00 | -583.836 eV | 6.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.498 | 8.945 | 9.477 | 90.00 | 105.43 | 90.00 | -100156.012 kJ/mol | 3.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.180 | 8.958 | 9.431 | 90.00 | 101.63 | 90.00 | -580.248 eV | 4.65% | 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.