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) | 12.840 | 5.529 | 18.310 | 90.00 | 96.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.934 | 5.467 | 18.600 | 90.00 | 95.18 | 90.00 | -896.261 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 12.414 | 5.434 | 18.265 | 90.00 | 96.82 | 90.00 | -92927.341 kJ/mol | 0.91% | Download CIF |
| UMA Best | P21/c (14) | 12.908 | 5.520 | 18.453 | 90.00 | 96.08 | 90.00 | -893.758 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.434 | 5.527 | 19.518 | 90.00 | 96.48 | 90.00 | -896.340 eV | 1.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.106 | 5.417 | 19.009 | 90.00 | 98.69 | 90.00 | -92927.202 kJ/mol | 2.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.406 | 5.514 | 19.297 | 90.00 | 97.18 | 90.00 | -893.488 eV | 1.57% | 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.