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 | Pbca (61) | 10.981 | 16.009 | 19.987 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.901 | 15.976 | 19.847 | 90.00 | 90.00 | 90.00 | -2400.777 eV | 0.27% | Download CIF |
| MACE-OFF | Pbca (61) | 10.924 | 15.928 | 19.368 | 90.00 | 90.00 | 90.00 | -249775.951 kJ/mol | 0.69% | Download CIF |
| UMA Best | Pbca (61) | 10.983 | 16.012 | 19.989 | 90.00 | 90.00 | 90.00 | -2389.830 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.890 | 16.116 | 19.607 | 90.00 | 90.00 | 90.00 | -2400.793 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.976 | 16.159 | 19.271 | 90.00 | 90.00 | 90.00 | -249775.814 kJ/mol | 0.76% | Download CIF |
| GAFF+UMA | Pbca (61) | 11.023 | 16.130 | 19.747 | 90.00 | 90.00 | 90.00 | -2389.699 eV | 0.39% | 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.