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) | 9.651 | 10.963 | 14.311 | 106.11 | 91.68 | 103.87 | - | - | Download CIF |
| MACE | P-1 (2) | 9.521 | 10.997 | 14.073 | 75.53 | 88.85 | 73.67 | -961.650 eV | 6.44% | Download CIF |
| MACE-OFF | P-1 (2) | 9.371 | 10.500 | 14.020 | 105.05 | 92.07 | 102.35 | -85755.893 kJ/mol | 1.80% | Download CIF |
| UMA Best | P-1 (2) | 9.656 | 10.963 | 14.321 | 106.07 | 91.68 | 103.85 | -957.894 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.293 | 11.302 | 13.548 | 77.32 | 88.25 | 79.56 | -961.256 eV | 7.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.125 | 10.768 | 14.060 | 104.35 | 93.03 | 96.70 | -85755.757 kJ/mol | 2.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.240 | 11.434 | 13.986 | 104.06 | 93.09 | 97.43 | -957.752 eV | 2.72% | 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.