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) | 5.482 | 12.700 | 14.694 | 90.00 | 94.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.496 | 12.593 | 14.775 | 90.00 | 93.53 | 90.00 | -697.866 eV | 0.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.153 | 12.563 | 14.535 | 90.00 | 92.97 | 90.00 | -68422.119 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 5.474 | 12.690 | 14.668 | 90.00 | 94.22 | 90.00 | -696.014 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.410 | 12.531 | 15.007 | 90.00 | 93.34 | 90.00 | -697.743 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.106 | 12.773 | 14.645 | 90.00 | 92.89 | 90.00 | -68422.054 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.316 | 12.850 | 14.781 | 90.00 | 93.69 | 90.00 | -695.994 eV | 0.86% | 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.