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) | 16.068 | 11.838 | 7.290 | 90.00 | 91.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.877 | 11.343 | 7.318 | 90.00 | 94.48 | 90.00 | -938.320 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 15.804 | 11.421 | 7.077 | 90.00 | 91.88 | 90.00 | -113772.574 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 16.101 | 11.829 | 7.279 | 90.00 | 91.32 | 90.00 | -936.180 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.101 | 11.290 | 7.313 | 90.00 | 97.61 | 90.00 | -938.360 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.636 | 11.388 | 7.176 | 90.00 | 93.99 | 90.00 | -113772.567 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.694 | 11.657 | 7.391 | 90.00 | 93.66 | 90.00 | -936.092 eV | 1.09% | 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.