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) | 6.708 | 8.388 | 12.407 | 90.00 | 103.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.671 | 8.320 | 12.310 | 90.00 | 103.44 | 90.00 | -433.674 eV | 0.37% | Download CIF |
| MACE-OFF | P21 (4) | 6.580 | 8.271 | 11.964 | 90.00 | 103.63 | 90.00 | -50919.831 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 6.715 | 8.391 | 12.418 | 90.00 | 103.34 | 90.00 | -432.501 eV | 0.04% | Download CIF |
| GAFF+MACE | P21 (4) | 6.649 | 8.256 | 12.156 | 90.00 | 103.68 | 90.00 | -433.634 eV | 0.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.383 | 8.304 | 11.945 | 90.00 | 104.40 | 90.00 | -50919.817 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA | P21 (4) | 6.543 | 8.349 | 12.237 | 90.00 | 103.73 | 90.00 | -432.488 eV | 0.75% | 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.