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) | 11.432 | 13.655 | 13.883 | 74.69 | 79.56 | 87.49 | - | - | Download CIF |
| MACE | P-1 (2) | 10.846 | 12.834 | 13.856 | 77.96 | 86.07 | 88.35 | -1293.780 eV | 2.88% | Download CIF |
| MACE-OFF | P-1 (2) | 11.252 | 13.326 | 13.511 | 75.52 | 89.45 | 81.15 | -153717.894 kJ/mol | 2.69% | Download CIF |
| UMA Best | P-1 (2) | 11.378 | 13.648 | 13.838 | 74.69 | 80.06 | 87.79 | -1285.644 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.797 | 12.772 | 14.208 | 76.37 | 87.00 | 89.88 | -1294.078 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 11.224 | 13.372 | 13.447 | 75.28 | 81.56 | 89.47 | -153717.871 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 11.321 | 13.561 | 13.836 | 74.54 | 80.29 | 87.65 | -1285.711 eV | 0.43% | 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.