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) | 7.856 | 13.368 | 12.527 | 90.00 | 95.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.629 | 13.214 | 12.662 | 90.00 | 93.06 | 90.00 | -872.080 eV | 1.10% | Download CIF |
| MACE-OFF | P21/c (14) | 7.661 | 13.369 | 12.274 | 90.00 | 97.82 | 90.00 | -109489.958 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 7.858 | 13.417 | 12.467 | 90.00 | 95.75 | 90.00 | -869.076 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.627 | 13.333 | 12.623 | 90.00 | 92.58 | 90.00 | -872.074 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.709 | 13.746 | 11.759 | 90.00 | 97.15 | 90.00 | -109489.896 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.812 | 13.874 | 12.130 | 90.00 | 93.34 | 90.00 | -868.872 eV | 1.48% | 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.