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) | 5.966 | 4.969 | 21.652 | 90.00 | 97.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.798 | 5.048 | 21.711 | 90.00 | 94.84 | 90.00 | -440.449 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 5.894 | 4.910 | 21.274 | 90.00 | 97.40 | 90.00 | -48900.012 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21 (4) | 5.993 | 4.996 | 21.746 | 90.00 | 97.77 | 90.00 | -438.758 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 5.750 | 5.060 | 21.823 | 90.00 | 94.90 | 90.00 | -440.432 eV | 1.31% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.858 | 4.969 | 21.149 | 90.00 | 97.80 | 90.00 | -48899.997 kJ/mol | 0.69% | Download CIF |
| GAFF+UMA | P21 (4) | 5.956 | 5.105 | 21.456 | 90.00 | 97.48 | 90.00 | -438.734 eV | 0.67% | 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.