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) | 11.051 | 16.514 | 18.028 | 69.02 | 83.12 | 71.53 | - | - | Download CIF |
| MACE | P-1 (2) | 10.918 | 16.161 | 18.015 | 106.87 | 98.46 | 109.34 | -1727.232 eV | 8.99% | Download CIF |
| MACE-OFF | P-1 (2) | 10.726 | 16.209 | 17.553 | 68.89 | 84.29 | 71.12 | -175182.561 kJ/mol | 1.40% | Download CIF |
| UMA Best | P-1 (2) | 11.052 | 16.519 | 18.034 | 69.01 | 83.13 | 71.53 | -1719.153 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.976 | 15.849 | 17.947 | 68.67 | 82.81 | 72.14 | -1727.188 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.782 | 16.101 | 17.302 | 70.12 | 85.33 | 72.79 | -175182.409 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.060 | 16.234 | 17.451 | 70.09 | 84.72 | 72.57 | -1719.002 eV | 1.17% | 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.