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) | 7.108 | 12.561 | 14.372 | 72.65 | 83.98 | 86.28 | - | - | Download CIF |
| MACE | P-1 (2) | 6.932 | 12.783 | 13.502 | 72.14 | 86.86 | 87.20 | -800.713 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 6.675 | 12.534 | 13.784 | 73.18 | 84.52 | 87.22 | -87203.822 kJ/mol | 1.92% | Download CIF |
| UMA Best | P-1 (2) | 6.947 | 12.431 | 14.273 | 73.29 | 84.00 | 85.93 | -796.456 eV | 0.76% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.874 | 12.759 | 13.512 | 72.21 | 88.93 | 88.63 | -800.784 eV | 2.53% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.663 | 12.440 | 13.894 | 73.01 | 85.49 | 87.40 | -87203.812 kJ/mol | 2.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.909 | 12.357 | 14.469 | 72.75 | 85.47 | 86.10 | -796.400 eV | 1.02% | 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.