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) | 6.500 | 9.743 | 11.773 | 74.58 | 86.16 | 88.66 | - | - | Download CIF |
| MACE | P-1 (2) | 6.188 | 9.480 | 11.749 | 73.24 | 85.40 | 88.41 | -501.592 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 6.283 | 9.330 | 11.639 | 74.00 | 85.65 | 89.26 | -52122.978 kJ/mol | 1.61% | Download CIF |
| UMA Best | P-1 (2) | 6.503 | 9.746 | 11.781 | 74.58 | 86.16 | 88.66 | -500.046 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.126 | 9.497 | 11.861 | 72.79 | 85.61 | 89.13 | -501.592 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.176 | 9.458 | 11.620 | 106.38 | 93.95 | 90.51 | -52123.005 kJ/mol | 5.37% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.402 | 9.807 | 11.844 | 106.31 | 92.85 | 91.14 | -500.016 eV | 4.25% | 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.