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) | 13.836 | 14.668 | 19.686 | 84.51 | 85.80 | 88.21 | - | - | Download CIF |
| MACE | P-1 (2) | 13.650 | 14.626 | 19.406 | 84.12 | 86.04 | 88.30 | -2708.508 eV | 0.58% | Download CIF |
| MACE-OFF | P-1 (2) | 13.728 | 14.610 | 19.410 | 84.29 | 85.74 | 87.98 | -278881.849 kJ/mol | 0.48% | Download CIF |
| UMA Best | P-1 (2) | 13.840 | 14.672 | 19.690 | 84.51 | 85.80 | 88.21 | -2694.954 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 13.485 | 14.539 | 19.796 | 85.49 | 89.34 | 85.68 | -2707.495 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 13.460 | 14.345 | 19.632 | 85.76 | 88.78 | 86.52 | -278881.902 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 13.749 | 14.620 | 19.647 | 84.69 | 85.60 | 87.94 | -2694.653 eV | 0.25% | 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.