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) | 11.556 | 28.763 | 12.779 | 90.00 | 116.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.581 | 28.435 | 12.574 | 90.00 | 116.73 | 90.00 | -2537.717 eV | 0.51% | Download CIF |
| MACE-OFF | P21/c (14) | 11.226 | 28.565 | 12.751 | 90.00 | 117.69 | 90.00 | -279696.764 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 11.448 | 28.798 | 12.807 | 90.00 | 116.98 | 90.00 | -2532.116 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.797 | 28.425 | 12.459 | 90.00 | 117.59 | 90.00 | -2537.785 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.077 | 28.543 | 12.496 | 90.00 | 116.28 | 90.00 | -279696.865 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.385 | 28.443 | 12.747 | 90.00 | 115.92 | 90.00 | -2532.176 eV | 0.54% | 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.