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 | P2/c (13) | 16.996 | 4.018 | 24.293 | 90.00 | 130.60 | 90.00 | - | - | Download CIF |
| MACE | P2/c (13) | 17.189 | 3.980 | 24.818 | 90.00 | 129.82 | 90.00 | -829.191 eV | 0.78% | Download CIF |
| MACE-OFF | P2/c (13) | 16.669 | 4.043 | 24.416 | 90.00 | 131.40 | 90.00 | -115683.466 kJ/mol | 0.58% | Download CIF |
| UMA | P2/c (13) | 17.037 | 4.078 | 24.428 | 90.00 | 130.91 | 90.00 | -827.592 eV | 0.41% | Download CIF |
| GAFF+MACE Best | P2/c (13) | 16.996 | 4.018 | 24.293 | 90.00 | 130.60 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.855 | 16.988 | 18.550 | 90.50 | 90.00 | 90.00 | -115683.345 kJ/mol | 74.43% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.043 | 17.068 | 18.561 | 93.65 | 90.00 | 90.00 | -827.569 eV | 74.86% | 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.