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 | P31 (144) | 10.923 | 10.923 | 7.888 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P31 (144) | 10.584 | 10.584 | 7.679 | 90.00 | 90.00 | 120.00 | -551.693 eV | 1.48% | Download CIF |
| MACE-OFF Best | P31 (144) | 10.933 | 10.933 | 7.896 | 90.00 | 90.00 | 120.00 | -106911.894 kJ/mol | 0.05% | Download CIF |
| UMA | P31 (144) | 11.052 | 11.052 | 8.013 | 90.00 | 90.00 | 120.00 | -547.891 eV | 0.66% | Download CIF |
| GAFF+MACE | P31 (144) | 10.610 | 10.610 | 7.796 | 90.00 | 90.00 | 120.00 | -551.513 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 10.891 | 10.891 | 8.034 | 90.00 | 90.00 | 120.00 | -106911.894 kJ/mol | 0.41% | Download CIF |
| GAFF+UMA | P31 (144) | 11.024 | 11.024 | 8.144 | 90.00 | 90.00 | 120.00 | -547.817 eV | 0.85% | 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.