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) | 5.559 | 12.077 | 12.280 | 87.32 | 87.36 | 83.05 | - | - | Download CIF |
| MACE | P-1 (2) | 5.451 | 11.797 | 12.129 | 87.31 | 88.39 | 82.71 | -518.946 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 5.533 | 11.067 | 12.751 | 86.27 | 80.56 | 89.56 | -78162.831 kJ/mol | 3.44% | Download CIF |
| UMA Best | P-1 (2) | 5.563 | 12.079 | 12.287 | 87.31 | 87.37 | 83.07 | -515.294 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.392 | 11.861 | 12.174 | 90.34 | 91.69 | 98.20 | -518.984 eV | 3.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.480 | 11.602 | 12.449 | 88.13 | 78.73 | 89.52 | -78162.813 kJ/mol | 2.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.408 | 12.313 | 12.416 | 88.49 | 87.47 | 82.37 | -515.229 eV | 1.15% | 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.