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) | 7.290 | 10.648 | 28.353 | 93.69 | 94.92 | 100.81 | - | - | Download CIF |
| MACE | P-1 (2) | 7.646 | 10.876 | 27.518 | 91.72 | 97.62 | 106.31 | -1480.609 eV | 2.60% | Download CIF |
| MACE-OFF | P-1 (2) | 7.258 | 10.606 | 28.313 | 93.85 | 94.98 | 100.97 | -185718.462 kJ/mol | 0.20% | Download CIF |
| UMA Best | P-1 (2) | 7.297 | 10.653 | 28.286 | 93.69 | 94.99 | 100.88 | -1471.986 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.605 | 11.074 | 27.724 | 84.61 | 85.55 | 70.81 | -1480.010 eV | 6.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.188 | 10.693 | 28.420 | 85.40 | 82.77 | 75.53 | -185717.883 kJ/mol | 4.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.692 | 11.351 | 28.148 | 85.27 | 84.34 | 70.42 | -1471.113 eV | 6.71% | 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.