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) | 4.491 | 12.083 | 12.876 | 62.49 | 81.06 | 83.49 | - | - | Download CIF |
| MACE | P-1 (2) | 4.643 | 11.954 | 12.286 | 67.15 | 79.38 | 81.01 | -422.862 eV | 2.32% | Download CIF |
| MACE-OFF | P-1 (2) | 4.324 | 11.961 | 12.647 | 115.05 | 99.43 | 96.53 | -47777.300 kJ/mol | 8.86% | Download CIF |
| UMA Best | P-1 (2) | 4.496 | 12.095 | 12.888 | 62.53 | 81.03 | 83.51 | -421.700 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.666 | 11.939 | 12.404 | 65.89 | 79.52 | 81.29 | -422.857 eV | 2.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.375 | 12.372 | 12.397 | 116.71 | 96.50 | 99.61 | -47777.297 kJ/mol | 9.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.528 | 12.611 | 12.662 | 60.82 | 80.30 | 83.32 | -421.666 eV | 1.38% | 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.