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) | 9.068 | 11.615 | 11.774 | 107.36 | 100.35 | 106.63 | - | - | Download CIF |
| MACE | P-1 (2) | 9.250 | 11.239 | 11.611 | 106.58 | 101.90 | 104.69 | -730.712 eV | 1.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.863 | 11.362 | 11.671 | 64.43 | 86.87 | 71.25 | -82156.671 kJ/mol | 11.22% | Download CIF |
| UMA Best | P-1 (2) | 9.117 | 11.599 | 11.779 | 107.15 | 100.46 | 106.49 | -728.736 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.171 | 11.026 | 11.721 | 107.39 | 101.75 | 104.26 | -730.469 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.990 | 11.352 | 11.802 | 107.58 | 100.25 | 106.64 | -82940.573 kJ/mol | 0.59% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.120 | 11.614 | 11.875 | 108.08 | 100.32 | 106.51 | -728.673 eV | 0.32% | 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.