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) | 9.825 | 6.187 | 24.596 | 90.00 | 93.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.424 | 5.215 | 25.481 | 90.00 | 92.07 | 90.00 | -987.364 eV | 6.05% | Download CIF |
| MACE-OFF | P21/c (14) | 8.998 | 5.629 | 23.565 | 90.00 | 91.70 | 90.00 | -151902.185 kJ/mol | 3.76% | Download CIF |
| UMA | P21/c (14) | 10.425 | 6.570 | 23.499 | 90.00 | 98.32 | 90.00 | -983.713 eV | 3.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.166 | 6.027 | 25.070 | 90.00 | 94.70 | 90.00 | -986.443 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF Best | P21/c (14) | 10.034 | 6.109 | 24.882 | 90.00 | 91.35 | 90.00 | -152621.352 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.407 | 6.225 | 25.277 | 90.00 | 92.87 | 90.00 | -982.835 eV | 1.60% | 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.