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) | 9.821 | 9.935 | 10.140 | 116.61 | 106.58 | 104.05 | - | - | Download CIF |
| MACE | P-1 (2) | 9.578 | 9.598 | 9.708 | 118.00 | 107.61 | 101.90 | -498.210 eV | 2.11% | Download CIF |
| MACE-OFF | P-1 (2) | 9.522 | 9.642 | 9.869 | 116.83 | 106.16 | 104.20 | -52771.970 kJ/mol | 1.52% | Download CIF |
| UMA Best | P-1 (2) | 9.670 | 9.860 | 10.018 | 116.36 | 106.37 | 104.04 | -496.409 eV | 0.63% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.511 | 9.529 | 9.815 | 101.58 | 107.51 | 117.61 | -498.201 eV | 4.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.461 | 9.669 | 9.745 | 106.26 | 115.52 | 104.68 | -52771.907 kJ/mol | 3.55% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.688 | 9.903 | 9.966 | 116.40 | 104.82 | 105.82 | -496.323 eV | 0.91% | 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.