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) | 7.802 | 12.523 | 13.892 | 83.59 | 89.02 | 72.61 | - | - | Download CIF |
| MACE | P-1 (2) | 7.743 | 12.306 | 13.571 | 95.53 | 90.91 | 106.26 | -872.635 eV | 5.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.612 | 12.227 | 13.630 | 83.14 | 88.73 | 73.28 | -102358.022 kJ/mol | 1.25% | Download CIF |
| UMA Best | P-1 (2) | 7.807 | 12.513 | 13.858 | 83.77 | 89.10 | 72.73 | -870.034 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.729 | 12.226 | 13.672 | 97.03 | 90.51 | 105.21 | -872.691 eV | 5.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.616 | 12.202 | 13.601 | 82.53 | 88.30 | 74.41 | -102358.025 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.843 | 12.472 | 13.721 | 82.67 | 87.82 | 74.61 | -870.004 eV | 0.74% | 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.