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 | P-1 (2) | 6.879 | 8.164 | 11.410 | 78.87 | 78.91 | 69.68 | - | - | Download CIF |
| MACE | P-1 (2) | 7.634 | 8.069 | 11.103 | 78.81 | 77.12 | 66.67 | -395.284 eV | 2.92% | Download CIF |
| MACE-OFF | P-1 (2) | 6.751 | 8.202 | 11.310 | 78.13 | 78.12 | 68.62 | -54623.491 kJ/mol | 0.77% | Download CIF |
| UMA Best | P-1 (2) | 6.882 | 8.176 | 11.424 | 78.85 | 78.89 | 69.65 | -395.308 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.520 | 7.876 | 11.339 | 104.35 | 94.30 | 114.05 | -395.482 eV | 10.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.334 | 7.773 | 11.043 | 96.39 | 98.25 | 115.08 | -54623.584 kJ/mol | 10.05% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.841 | 7.861 | 11.251 | 98.86 | 93.83 | 117.01 | -395.282 eV | 10.80% | 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.