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) | 6.290 | 10.341 | 12.010 | 85.20 | 78.91 | 84.44 | - | - | Download CIF |
| MACE | P-1 (2) | 6.184 | 10.236 | 11.971 | 85.06 | 81.14 | 85.11 | -522.634 eV | 0.79% | Download CIF |
| MACE-OFF | P-1 (2) | 6.162 | 10.449 | 11.701 | 86.73 | 79.06 | 86.40 | -41167.451 kJ/mol | 1.28% | Download CIF |
| UMA Best | P-1 (2) | 6.279 | 10.379 | 11.897 | 86.22 | 80.78 | 84.59 | -519.817 eV | 0.53% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.016 | 10.566 | 11.631 | 87.51 | 80.91 | 85.00 | -522.202 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.949 | 10.578 | 11.334 | 86.05 | 80.82 | 87.54 | -41168.467 kJ/mol | 2.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.009 | 10.578 | 11.675 | 86.26 | 80.01 | 87.79 | -520.976 eV | 2.10% | 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.