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) | 7.375 | 8.317 | 12.910 | 93.34 | 90.31 | 112.43 | - | - | Download CIF |
| MACE | P-1 (2) | 7.080 | 8.201 | 12.912 | 94.19 | 91.03 | 110.78 | -505.706 eV | 1.20% | Download CIF |
| MACE-OFF | P-1 (2) | 7.292 | 8.206 | 12.757 | 93.30 | 90.48 | 112.32 | -61036.019 kJ/mol | 0.64% | Download CIF |
| UMA Best | P-1 (2) | 7.382 | 8.319 | 12.913 | 93.23 | 90.35 | 112.46 | -503.376 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.899 | 8.032 | 13.308 | 95.15 | 93.29 | 106.65 | -505.748 eV | 3.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.338 | 8.134 | 12.882 | 90.68 | 92.43 | 116.44 | -61036.000 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.450 | 8.313 | 12.988 | 86.69 | 87.46 | 63.47 | -503.343 eV | 5.69% | 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.