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) | 13.237 | 14.763 | 24.055 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 12.995 | 14.512 | 23.925 | 90.00 | 90.00 | 90.00 | -3206.571 eV | 0.68% | Download CIF |
| MACE-OFF | Pbca (61) | 13.126 | 14.704 | 24.000 | 90.00 | 90.00 | 90.00 | -332769.566 kJ/mol | 0.24% | Download CIF |
| UMA Best | Pbca (61) | 13.238 | 14.765 | 24.059 | 90.00 | 90.00 | 90.00 | -3194.748 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 12.911 | 14.898 | 23.327 | 90.00 | 90.00 | 90.00 | -3206.591 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 12.698 | 15.191 | 23.570 | 90.00 | 90.00 | 90.00 | -332769.488 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | Pbca (61) | 12.917 | 15.235 | 23.841 | 90.00 | 90.00 | 90.00 | -3194.031 eV | 1.08% | 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.