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) | 10.448 | 11.177 | 11.993 | 98.47 | 114.22 | 97.43 | - | - | Download CIF |
| MACE | P-1 (2) | 10.045 | 10.978 | 11.690 | 97.52 | 114.28 | 95.35 | -812.327 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 10.233 | 11.075 | 11.474 | 97.47 | 115.80 | 96.57 | -96492.937 kJ/mol | 1.54% | Download CIF |
| UMA Best | P-1 (2) | 10.387 | 11.080 | 11.865 | 98.53 | 114.54 | 97.03 | -807.959 eV | 0.49% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.992 | 11.003 | 11.633 | 97.40 | 112.92 | 96.77 | -812.313 eV | 1.77% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.197 | 11.239 | 11.256 | 95.92 | 99.94 | 115.01 | -96492.862 kJ/mol | 4.70% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.527 | 11.118 | 11.862 | 97.27 | 114.96 | 100.27 | -807.569 eV | 0.84% | 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.