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) | 10.784 | 11.707 | 12.059 | 114.35 | 96.25 | 109.53 | - | - | Download CIF |
| MACE | P-1 (2) | 10.557 | 11.411 | 11.838 | 112.30 | 96.71 | 109.77 | -824.504 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 10.366 | 11.233 | 11.673 | 113.49 | 98.60 | 107.29 | -75392.285 kJ/mol | 2.36% | Download CIF |
| UMA Best | P-1 (2) | 10.620 | 11.557 | 11.914 | 114.10 | 96.84 | 108.57 | -822.108 eV | 0.84% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.597 | 11.145 | 11.858 | 111.73 | 97.94 | 107.81 | -824.488 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.441 | 11.033 | 11.746 | 112.39 | 98.75 | 106.50 | -75392.302 kJ/mol | 2.62% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.677 | 11.254 | 11.884 | 112.30 | 98.14 | 107.73 | -822.127 eV | 1.58% | 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.