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) | 10.914 | 11.996 | 13.328 | 87.55 | 76.21 | 89.88 | - | - | Download CIF |
| MACE | P-1 (2) | 11.045 | 11.638 | 12.994 | 91.61 | 108.24 | 91.06 | -1098.415 eV | 4.56% | Download CIF |
| MACE-OFF | P-1 (2) | 10.485 | 11.803 | 13.163 | 88.06 | 74.99 | 89.21 | -140877.073 kJ/mol | 1.35% | Download CIF |
| UMA Best | P-1 (2) | 10.857 | 11.944 | 13.274 | 87.59 | 76.09 | 89.88 | -1091.271 eV | 0.24% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.060 | 11.646 | 12.937 | 91.64 | 107.28 | 90.65 | -1098.296 eV | 4.52% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.470 | 11.843 | 12.835 | 88.68 | 76.89 | 89.64 | -140877.234 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.802 | 12.027 | 13.100 | 87.67 | 77.34 | 89.59 | -1091.270 eV | 0.64% | 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.