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) | 10.396 | 12.966 | 16.944 | 81.86 | 89.50 | 89.91 | - | - | Download CIF |
| MACE | P-1 (2) | 10.332 | 12.690 | 16.448 | 97.59 | 91.21 | 90.10 | -1519.599 eV | 2.58% | Download CIF |
| MACE-OFF | P-1 (2) | 10.251 | 12.936 | 15.847 | 80.53 | 88.11 | 89.60 | -158314.873 kJ/mol | 1.63% | Download CIF |
| UMA Best | P-1 (2) | 10.378 | 12.941 | 16.652 | 82.25 | 89.25 | 89.84 | -1513.672 eV | 0.41% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.441 | 12.540 | 16.294 | 87.14 | 86.89 | 89.18 | -1519.640 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.262 | 12.781 | 16.023 | 87.89 | 87.19 | 89.07 | -158314.490 kJ/mol | 2.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.417 | 12.848 | 16.632 | 87.74 | 87.91 | 89.38 | -1513.424 eV | 1.23% | 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.