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) | 5.525 | 8.085 | 12.653 | 90.00 | 95.41 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.516 | 7.678 | 12.616 | 90.00 | 93.13 | 90.00 | -351.516 eV | 1.12% | Download CIF |
| MACE-OFF | P21 (4) | 5.435 | 7.939 | 11.745 | 90.00 | 93.60 | 90.00 | -38524.686 kJ/mol | 1.94% | Download CIF |
| UMA Best | P21 (4) | 5.529 | 8.095 | 12.666 | 90.00 | 95.37 | 90.00 | -350.574 eV | 0.05% | Download CIF |
| GAFF+MACE | P21 (4) | 5.731 | 7.052 | 12.773 | 90.00 | 90.12 | 90.00 | -351.415 eV | 3.40% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.656 | 6.960 | 12.538 | 90.00 | 90.90 | 90.00 | -38524.660 kJ/mol | 3.28% | Download CIF |
| GAFF+UMA | P21 (4) | 5.635 | 7.283 | 12.855 | 90.00 | 92.00 | 90.00 | -350.558 eV | 2.57% | 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.