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) | 8.685 | 9.574 | 11.556 | 72.19 | 79.73 | 77.25 | - | - | Download CIF |
| MACE | P-1 (2) | 8.492 | 9.453 | 11.369 | 73.95 | 78.32 | 77.07 | -600.988 eV | 1.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.636 | 9.568 | 11.288 | 72.73 | 79.77 | 78.75 | -74446.782 kJ/mol | 0.68% | Download CIF |
| UMA Best | P-1 (2) | 8.690 | 9.581 | 11.563 | 72.20 | 79.74 | 77.25 | -598.709 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.562 | 9.936 | 11.284 | 66.78 | 77.06 | 72.61 | -600.935 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.978 | 9.624 | 11.115 | 67.75 | 79.79 | 73.95 | -74446.748 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.085 | 9.682 | 11.330 | 67.97 | 80.31 | 73.80 | -598.587 eV | 2.04% | 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.