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) | 9.188 | 10.613 | 10.872 | 97.97 | 110.14 | 111.78 | - | - | Download CIF |
| MACE | P-1 (2) | 9.072 | 10.284 | 10.365 | 99.53 | 108.64 | 109.85 | -578.514 eV | 1.97% | Download CIF |
| MACE-OFF | P-1 (2) | 8.792 | 10.421 | 10.963 | 103.05 | 109.65 | 106.77 | -67421.140 kJ/mol | 2.14% | Download CIF |
| UMA Best | P-1 (2) | 9.185 | 10.610 | 10.869 | 97.97 | 110.14 | 111.79 | -577.018 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.310 | 9.883 | 10.438 | 94.60 | 113.90 | 108.76 | -578.649 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.168 | 10.388 | 10.543 | 96.25 | 111.70 | 112.45 | -67421.066 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.244 | 10.466 | 10.813 | 95.62 | 111.05 | 113.38 | -577.011 eV | 0.87% | 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.