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) | 7.497 | 11.469 | 12.365 | 68.09 | 88.66 | 81.85 | - | - | Download CIF |
| MACE | P-1 (2) | 7.301 | 11.285 | 12.346 | 68.08 | 89.20 | 83.04 | -655.564 eV | 0.89% | Download CIF |
| MACE-OFF | P-1 (2) | 7.339 | 11.047 | 11.622 | 109.92 | 92.07 | 97.18 | -72836.926 kJ/mol | 7.57% | Download CIF |
| UMA Best | P-1 (2) | 7.416 | 11.364 | 12.251 | 68.07 | 88.77 | 81.78 | -653.201 eV | 0.50% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.225 | 11.293 | 12.075 | 110.85 | 90.78 | 95.96 | -655.586 eV | 6.71% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.315 | 11.126 | 11.556 | 110.70 | 90.41 | 96.34 | -72836.941 kJ/mol | 7.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.373 | 11.274 | 12.197 | 69.16 | 89.73 | 83.22 | -653.149 eV | 1.11% | 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.