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) | 11.418 | 11.604 | 22.563 | 98.22 | 92.73 | 119.27 | - | - | Download CIF |
| MACE | P-1 (2) | 11.377 | 11.388 | 21.502 | 86.66 | 77.44 | 60.04 | -1692.843 eV | 9.13% | Download CIF |
| MACE-OFF | P-1 (2) | 10.990 | 11.024 | 22.080 | 93.61 | 97.56 | 117.08 | -165287.736 kJ/mol | 2.89% | Download CIF |
| UMA Best | P-1 (2) | 11.340 | 11.423 | 22.488 | 98.50 | 92.80 | 118.49 | -1682.920 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.139 | 11.436 | 21.545 | 77.45 | 81.09 | 61.21 | -1692.794 eV | 9.78% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.015 | 11.199 | 21.956 | 93.16 | 97.79 | 117.24 | -165287.627 kJ/mol | 2.74% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.333 | 11.396 | 22.378 | 92.69 | 97.84 | 118.28 | -1682.854 eV | 1.64% | 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.