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) | 6.176 | 20.909 | 22.380 | 90.00 | 100.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.808 | 20.606 | 22.098 | 90.00 | 100.02 | 90.00 | -1880.471 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 6.001 | 20.819 | 21.970 | 90.00 | 99.91 | 90.00 | -212252.679 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 6.128 | 20.887 | 22.329 | 90.00 | 100.45 | 90.00 | -1870.240 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.828 | 20.519 | 22.074 | 90.00 | 100.48 | 90.00 | -1880.467 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.864 | 20.556 | 21.756 | 90.00 | 101.71 | 90.00 | -212252.926 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.026 | 20.848 | 22.154 | 90.00 | 101.92 | 90.00 | -1870.196 eV | 0.74% | 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.