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) | 6.767 | 9.556 | 10.887 | 99.43 | 90.68 | 105.38 | - | - | Download CIF |
| MACE | P-1 (2) | 6.734 | 9.588 | 10.827 | 81.01 | 88.94 | 77.58 | -488.343 eV | 4.67% | Download CIF |
| MACE-OFF | P-1 (2) | 6.681 | 9.262 | 10.605 | 99.30 | 91.63 | 104.76 | -49098.592 kJ/mol | 1.31% | Download CIF |
| UMA Best | P-1 (2) | 6.771 | 9.562 | 10.897 | 99.44 | 90.69 | 105.38 | -485.682 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.759 | 9.479 | 10.878 | 81.80 | 88.32 | 78.89 | -488.356 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.707 | 9.259 | 10.643 | 99.19 | 90.95 | 105.20 | -49098.572 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.804 | 9.527 | 10.967 | 81.12 | 89.71 | 74.30 | -485.650 eV | 4.93% | 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.