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 (4) | 5.785 | 10.081 | 20.654 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.665 | 9.999 | 19.456 | 90.00 | 97.13 | 90.00 | -755.325 eV | 1.60% | Download CIF |
| MACE-OFF | P21 (4) | 5.636 | 9.762 | 19.896 | 90.00 | 95.82 | 90.00 | -80315.774 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21 (4) | 5.695 | 10.076 | 20.528 | 90.00 | 95.63 | 90.00 | -752.383 eV | 0.38% | Download CIF |
| GAFF+MACE | P21 (4) | 5.693 | 9.944 | 19.402 | 90.00 | 97.37 | 90.00 | -755.312 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.650 | 9.748 | 19.813 | 90.00 | 96.85 | 90.00 | -80315.774 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21 (4) | 5.752 | 9.954 | 20.027 | 90.00 | 95.92 | 90.00 | -752.357 eV | 0.85% | 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.