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) | 3.866 | 8.411 | 12.465 | 95.80 | 90.30 | 94.66 | - | - | Download CIF |
| MACE | P-1 (2) | 3.780 | 8.368 | 12.145 | 93.23 | 94.42 | 94.02 | -266.289 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 3.763 | 8.270 | 12.200 | 98.19 | 90.52 | 95.36 | -36198.906 kJ/mol | 1.38% | Download CIF |
| UMA Best | P-1 (2) | 3.868 | 8.418 | 12.485 | 95.74 | 90.35 | 94.69 | -264.801 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.756 | 8.561 | 11.996 | 92.42 | 96.51 | 91.52 | -266.337 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 3.803 | 8.307 | 12.002 | 99.79 | 93.50 | 95.32 | -36198.912 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 3.923 | 8.448 | 12.048 | 98.47 | 95.44 | 95.98 | -264.788 eV | 1.72% | 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.