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) | 7.343 | 12.189 | 12.894 | 70.28 | 87.49 | 81.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.349 | 11.893 | 12.696 | 66.23 | 85.15 | 79.41 | -696.784 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 7.111 | 11.924 | 13.022 | 69.65 | 83.27 | 78.58 | -92755.672 kJ/mol | 1.76% | Download CIF |
| UMA Best | P-1 (2) | 7.335 | 12.275 | 13.194 | 69.26 | 87.12 | 81.03 | -695.476 eV | 0.69% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.551 | 12.065 | 12.773 | 116.55 | 92.36 | 99.88 | -696.591 eV | 7.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.514 | 12.305 | 13.210 | 117.72 | 96.55 | 99.70 | -92755.540 kJ/mol | 7.88% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.757 | 12.418 | 13.373 | 117.11 | 96.18 | 99.26 | -695.381 eV | 8.66% | 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.