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) | 8.429 | 11.561 | 13.722 | 94.82 | 98.70 | 90.26 | - | - | Download CIF |
| MACE | P-1 (2) | 8.323 | 11.733 | 13.453 | 85.11 | 79.75 | 88.56 | -881.597 eV | 3.60% | Download CIF |
| MACE-OFF | P-1 (2) | 8.316 | 11.401 | 13.602 | 84.05 | 80.79 | 89.99 | -113602.362 kJ/mol | 3.28% | Download CIF |
| UMA Best | P-1 (2) | 8.347 | 11.495 | 13.695 | 94.93 | 98.38 | 90.12 | -877.936 eV | 0.34% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.265 | 11.891 | 13.418 | 85.06 | 79.96 | 88.82 | -881.641 eV | 3.94% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.266 | 11.362 | 13.441 | 95.41 | 96.86 | 91.41 | -113602.450 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.389 | 11.461 | 13.619 | 95.21 | 96.54 | 91.15 | -877.931 eV | 0.67% | 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.