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) | 6.343 | 11.626 | 15.643 | 74.60 | 87.65 | 83.36 | - | - | Download CIF |
| MACE | P-1 (2) | 6.167 | 11.301 | 14.653 | 71.76 | 87.69 | 84.98 | -752.742 eV | 2.40% | Download CIF |
| MACE-OFF | P-1 (2) | 5.751 | 11.109 | 14.899 | 83.59 | 89.72 | 85.65 | -83212.069 kJ/mol | 4.33% | Download CIF |
| UMA | P-1 (2) | 6.359 | 11.634 | 15.636 | 74.49 | 87.58 | 83.37 | -750.228 eV | 0.08% | Download CIF |
| GAFF+MACE Best | P-1 (2) | 6.343 | 11.626 | 15.643 | 74.60 | 87.65 | 83.36 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.264 | 11.431 | 15.167 | 72.38 | 87.77 | 83.67 | -84225.219 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.319 | 11.615 | 15.562 | 73.85 | 87.49 | 83.42 | -751.593 eV | 0.26% | 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.