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) | 3.746 | 14.919 | 21.608 | 90.00 | 92.27 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.837 | 15.054 | 20.414 | 90.00 | 91.44 | 90.00 | -778.800 eV | 1.56% | Download CIF |
| MACE-OFF | P21/c (14) | 3.668 | 14.910 | 21.437 | 90.00 | 93.36 | 90.00 | -97014.331 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 3.841 | 14.867 | 21.653 | 90.00 | 92.00 | 90.00 | -775.840 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.854 | 15.139 | 20.456 | 90.00 | 90.80 | 90.00 | -778.765 eV | 1.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.755 | 14.639 | 21.465 | 90.00 | 94.37 | 90.00 | -97014.424 kJ/mol | 0.66% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.881 | 14.787 | 21.608 | 90.00 | 92.52 | 90.00 | -775.826 eV | 0.77% | 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.