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) | 8.543 | 8.825 | 22.232 | 79.41 | 89.35 | 83.64 | - | - | Download CIF |
| MACE | P-1 (2) | 8.700 | 8.705 | 20.643 | 93.50 | 93.32 | 101.94 | -1043.360 eV | 5.09% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.515 | 8.821 | 22.043 | 78.67 | 89.48 | 84.52 | -149332.745 kJ/mol | 0.37% | Download CIF |
| UMA | P-1 (2) | 8.605 | 8.963 | 22.386 | 79.73 | 89.32 | 83.31 | -1032.514 eV | 0.56% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.562 | 8.595 | 21.926 | 79.75 | 84.82 | 83.53 | -1042.444 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.133 | 8.746 | 22.800 | 79.46 | 85.12 | 87.06 | -149332.654 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.490 | 8.942 | 22.876 | 79.99 | 85.72 | 85.21 | -1032.333 eV | 1.34% | 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.