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) | 9.253 | 11.362 | 9.591 | 90.00 | 106.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.851 | 11.098 | 9.754 | 90.00 | 106.85 | 90.00 | -613.911 eV | 1.46% | Download CIF |
| MACE-OFF Best | P21/c (14) | 9.132 | 11.313 | 9.463 | 90.00 | 105.60 | 90.00 | -97581.804 kJ/mol | 0.56% | Download CIF |
| UMA | P21/c (14) | 9.403 | 11.444 | 9.759 | 90.00 | 106.86 | 90.00 | -608.844 eV | 0.75% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.693 | 11.610 | 9.348 | 90.00 | 106.04 | 90.00 | -613.665 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.001 | 11.279 | 9.490 | 90.00 | 107.08 | 90.00 | -97581.788 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.388 | 11.548 | 9.718 | 90.00 | 108.17 | 90.00 | -608.811 eV | 0.92% | 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.