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) | 9.981 | 12.253 | 12.943 | 109.60 | 104.77 | 90.97 | - | - | Download CIF |
| MACE | P-1 (2) | 9.930 | 11.942 | 12.779 | 70.32 | 74.14 | 89.54 | -976.344 eV | 7.33% | Download CIF |
| MACE-OFF | P-1 (2) | 10.216 | 11.419 | 12.111 | 67.77 | 73.62 | 87.52 | -109209.753 kJ/mol | 9.67% | Download CIF |
| UMA Best | P-1 (2) | 9.992 | 12.253 | 12.951 | 109.63 | 104.88 | 90.91 | -971.931 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.914 | 11.893 | 12.802 | 70.59 | 74.86 | 89.21 | -976.316 eV | 7.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.818 | 12.087 | 12.838 | 109.24 | 105.85 | 90.22 | -110277.716 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.970 | 12.197 | 12.995 | 109.44 | 104.44 | 90.82 | -971.852 eV | 0.22% | 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.