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) | 10.601 | 11.409 | 14.896 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.621 | 15.566 | 11.028 | 90.00 | 90.00 | 90.00 | -1171.698 eV | 10.43% | Download CIF |
| MACE-OFF | Pbca (61) | 10.413 | 11.133 | 14.817 | 90.00 | 90.00 | 90.00 | -205460.747 kJ/mol | 0.79% | Download CIF |
| UMA Best | Pbca (61) | 10.621 | 11.428 | 14.927 | 90.00 | 90.00 | 90.00 | -1167.304 eV | 0.09% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.627 | 15.559 | 11.024 | 90.00 | 90.00 | 90.00 | -1171.696 eV | 10.44% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.448 | 11.044 | 14.830 | 90.00 | 90.00 | 90.00 | -205460.755 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.603 | 11.505 | 14.905 | 90.00 | 90.00 | 90.00 | -1167.239 eV | 0.15% | 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.