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) | 6.412 | 22.340 | 6.987 | 90.00 | 115.04 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.312 | 21.393 | 6.829 | 90.00 | 115.14 | 90.00 | -605.915 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 6.507 | 21.914 | 6.846 | 90.00 | 115.92 | 90.00 | -70399.795 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 6.416 | 22.355 | 6.987 | 90.00 | 114.96 | 90.00 | -603.865 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.320 | 21.242 | 6.857 | 90.00 | 114.72 | 90.00 | -605.897 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.314 | 22.061 | 6.901 | 90.00 | 113.11 | 90.00 | -70399.732 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.080 | 22.633 | 7.097 | 90.00 | 110.31 | 90.00 | -603.814 eV | 1.78% | 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.