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) | 7.733 | 12.735 | 6.383 | 90.00 | 105.58 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.577 | 12.710 | 6.369 | 90.00 | 104.30 | 90.00 | -408.045 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.626 | 12.492 | 6.256 | 90.00 | 105.37 | 90.00 | -51725.523 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 7.677 | 12.682 | 6.351 | 90.00 | 105.66 | 90.00 | -406.125 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.551 | 12.616 | 6.385 | 90.00 | 103.69 | 90.00 | -408.041 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.653 | 12.358 | 6.175 | 90.00 | 104.70 | 90.00 | -51725.526 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.739 | 12.653 | 6.285 | 90.00 | 105.33 | 90.00 | -406.106 eV | 0.40% | 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.