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) | 7.562 | 8.511 | 10.021 | 88.89 | 75.14 | 85.29 | - | - | Download CIF |
| MACE | P-1 (2) | 7.563 | 8.367 | 10.214 | 91.26 | 106.94 | 94.44 | -432.825 eV | 4.62% | Download CIF |
| MACE-OFF | P-1 (2) | 7.487 | 8.424 | 9.895 | 88.60 | 75.27 | 85.69 | -49775.549 kJ/mol | 0.62% | Download CIF |
| UMA Best | P-1 (2) | 7.572 | 8.521 | 10.034 | 88.83 | 75.20 | 85.27 | -430.990 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.308 | 8.370 | 10.319 | 91.79 | 101.18 | 93.90 | -432.804 eV | 4.81% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.326 | 8.362 | 10.084 | 89.84 | 78.43 | 86.57 | -49775.511 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.411 | 8.523 | 10.320 | 91.09 | 101.39 | 94.00 | -430.948 eV | 4.29% | 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.