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) | 13.018 | 5.643 | 17.243 | 90.00 | 120.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.972 | 5.581 | 17.042 | 90.00 | 121.96 | 90.00 | -778.064 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 12.932 | 5.513 | 16.752 | 90.00 | 120.15 | 90.00 | -92999.379 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 13.053 | 5.656 | 17.297 | 90.00 | 120.63 | 90.00 | -774.587 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.082 | 5.646 | 16.788 | 90.00 | 122.53 | 90.00 | -778.054 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.117 | 5.650 | 16.597 | 90.00 | 121.36 | 90.00 | -92999.395 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.388 | 5.791 | 17.275 | 90.00 | 122.69 | 90.00 | -774.565 eV | 1.13% | 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.