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) | 6.657 | 6.686 | 8.963 | 86.72 | 81.26 | 76.03 | - | - | Download CIF |
| MACE | P-1 (2) | 6.683 | 6.852 | 8.422 | 89.89 | 82.96 | 71.54 | -222.282 eV | 2.35% | Download CIF |
| MACE-OFF | P-1 (2) | 6.664 | 6.717 | 8.673 | 88.02 | 79.34 | 72.70 | -46912.660 kJ/mol | 1.24% | Download CIF |
| UMA Best | P-1 (2) | 6.713 | 6.735 | 9.041 | 86.71 | 81.21 | 75.83 | -221.326 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.828 | 6.873 | 8.425 | 88.96 | 86.70 | 68.72 | -222.252 eV | 3.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.675 | 6.687 | 8.763 | 81.67 | 73.00 | 87.33 | -46912.468 kJ/mol | 2.70% | Download CIF |
| GAFF+UMA | P1 (1) | 6.483 | 6.676 | 9.196 | 79.21 | 79.42 | 88.17 | -221.112 eV | 2.88% | 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.