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) | 15.833 | 27.188 | 17.998 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 15.640 | 26.855 | 17.656 | 90.00 | 90.00 | 90.00 | -4732.261 eV | 0.72% | Download CIF |
| MACE-OFF | Pbca (61) | 14.959 | 26.880 | 18.007 | 90.00 | 90.00 | 90.00 | -593288.261 kJ/mol | 1.12% | Download CIF |
| UMA Best | Pbca (61) | 15.833 | 27.190 | 18.000 | 90.00 | 90.00 | 90.00 | -4704.419 eV | 0.00% | Download CIF |
| GAFF+MACE | Pbca (61) | 15.496 | 26.519 | 17.529 | 90.00 | 90.00 | 90.00 | -4732.891 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 14.985 | 26.402 | 18.001 | 90.00 | 90.00 | 90.00 | -593288.209 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | Pbca (61) | 15.649 | 26.983 | 18.004 | 90.00 | 90.00 | 90.00 | -4703.698 eV | 0.32% | 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.