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) | 10.087 | 10.831 | 12.478 | 98.35 | 110.58 | 108.91 | - | - | Download CIF |
| MACE | P-1 (2) | 10.214 | 11.231 | 11.435 | 97.48 | 110.23 | 109.03 | -723.119 eV | 2.34% | Download CIF |
| MACE-OFF Best | P-1 (2) | 10.064 | 10.829 | 12.438 | 97.77 | 111.18 | 109.04 | -120769.905 kJ/mol | 0.22% | Download CIF |
| UMA | P-1 (2) | 10.225 | 11.045 | 12.688 | 98.66 | 110.56 | 108.92 | -721.448 eV | 0.87% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.227 | 11.198 | 11.442 | 97.79 | 110.58 | 108.60 | -723.127 eV | 2.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.223 | 11.278 | 12.302 | 110.32 | 93.69 | 113.18 | -120769.180 kJ/mol | 4.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.463 | 11.050 | 12.893 | 99.36 | 110.69 | 109.56 | -721.370 eV | 1.68% | 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.