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) | 9.287 | 10.178 | 12.862 | 86.70 | 80.58 | 63.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.021 | 9.947 | 12.999 | 86.63 | 81.62 | 63.41 | -663.682 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 9.075 | 10.009 | 12.643 | 83.74 | 80.14 | 63.74 | -75874.456 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 9.260 | 10.180 | 12.857 | 86.77 | 80.48 | 63.53 | -662.413 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.956 | 9.634 | 13.180 | 85.56 | 80.38 | 63.33 | -663.716 eV | 2.04% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.060 | 9.713 | 12.723 | 83.87 | 79.62 | 63.51 | -75874.445 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.294 | 9.780 | 12.973 | 84.39 | 80.06 | 63.27 | -662.320 eV | 1.10% | 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.