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 | P21/c (14) | 7.371 | 6.823 | 31.146 | 90.00 | 96.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.019 | 6.688 | 30.652 | 90.00 | 96.97 | 90.00 | -999.780 eV | 1.44% | Download CIF |
| MACE-OFF | P21/c (14) | 7.044 | 6.766 | 30.719 | 90.00 | 95.98 | 90.00 | -111710.956 kJ/mol | 1.15% | Download CIF |
| UMA Best | P21/c (14) | 7.363 | 6.818 | 31.128 | 90.00 | 96.40 | 90.00 | -996.659 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.897 | 6.700 | 30.887 | 90.00 | 96.76 | 90.00 | -999.781 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.891 | 6.791 | 30.957 | 90.00 | 93.36 | 90.00 | -111710.896 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.069 | 6.397 | 34.410 | 90.00 | 93.94 | 90.00 | -995.953 eV | 3.70% | 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.