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) | 7.102 | 7.399 | 13.287 | 84.65 | 86.16 | 63.69 | - | - | Download CIF |
| MACE | P-1 (2) | 7.224 | 7.600 | 12.963 | 85.69 | 84.96 | 63.46 | -417.587 eV | 1.38% | Download CIF |
| MACE-OFF | P-1 (2) | 7.100 | 7.448 | 13.329 | 83.77 | 86.09 | 63.19 | -59852.068 kJ/mol | 0.30% | Download CIF |
| UMA Best | P-1 (2) | 7.108 | 7.406 | 13.308 | 84.67 | 86.16 | 63.68 | -416.393 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.157 | 7.699 | 12.914 | 86.35 | 83.96 | 63.54 | -417.589 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.150 | 7.355 | 13.606 | 92.98 | 95.57 | 118.58 | -59852.083 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.051 | 7.333 | 13.588 | 83.38 | 84.91 | 63.99 | -416.392 eV | 0.91% | 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.