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) | 6.598 | 8.997 | 9.014 | 60.11 | 68.58 | 87.62 | - | - | Download CIF |
| MACE | P-1 (2) | 6.942 | 9.016 | 9.027 | 60.32 | 74.90 | 67.48 | -323.705 eV | 3.40% | Download CIF |
| MACE-OFF | P-1 (2) | 6.403 | 8.875 | 8.894 | 115.65 | 110.86 | 95.46 | -55108.503 kJ/mol | 10.72% | Download CIF |
| UMA Best | P-1 (2) | 6.806 | 9.098 | 9.110 | 60.10 | 68.99 | 87.66 | -323.048 eV | 0.94% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.395 | 8.947 | 8.984 | 60.48 | 69.95 | 89.01 | -323.511 eV | 2.45% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.476 | 8.802 | 8.921 | 60.60 | 76.08 | 86.75 | -55108.296 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.697 | 8.930 | 9.090 | 60.82 | 75.78 | 85.91 | -322.785 eV | 1.41% | 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.