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 | P21/c (14) | 10.966 | 20.133 | 13.961 | 90.00 | 97.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.414 | 16.302 | 16.259 | 90.00 | 104.16 | 90.00 | -2026.975 eV | 7.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.375 | 20.259 | 12.503 | 90.00 | 90.28 | 90.00 | -213338.222 kJ/mol | 4.92% | Download CIF |
| UMA Best | P21/c (14) | 10.990 | 20.167 | 13.886 | 90.00 | 97.51 | 90.00 | -2025.446 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.233 | 17.613 | 15.417 | 90.00 | 103.76 | 90.00 | -2025.848 eV | 4.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.800 | 19.792 | 13.854 | 90.00 | 96.69 | 90.00 | -215350.387 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.960 | 20.022 | 14.046 | 90.00 | 97.83 | 90.00 | -2024.821 eV | 0.24% | 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.