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 | P-1 (2) | 5.571 | 8.465 | 26.459 | 94.99 | 92.68 | 105.34 | - | - | Download CIF |
| MACE | P-1 (2) | 5.399 | 8.138 | 26.037 | 93.11 | 92.23 | 106.09 | -781.746 eV | 1.71% | Download CIF |
| MACE-OFF | P-1 (2) | 5.362 | 8.107 | 25.780 | 93.38 | 90.77 | 106.09 | -75286.308 kJ/mol | 2.15% | Download CIF |
| UMA Best | P-1 (2) | 5.573 | 8.465 | 26.499 | 94.86 | 92.56 | 105.39 | -779.697 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.385 | 8.478 | 24.689 | 90.93 | 90.84 | 103.58 | -781.574 eV | 2.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.257 | 8.675 | 23.849 | 87.12 | 87.68 | 78.73 | -75286.395 kJ/mol | 6.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.392 | 8.785 | 24.794 | 92.98 | 90.39 | 102.36 | -779.635 eV | 2.89% | 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.