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) | 11.245 | 11.440 | 16.098 | 70.82 | 80.08 | 79.63 | - | - | Download CIF |
| MACE | P-1 (2) | 11.226 | 11.270 | 15.835 | 80.47 | 71.62 | 82.48 | -1291.717 eV | 2.49% | Download CIF |
| MACE-OFF | P-1 (2) | 11.042 | 11.285 | 16.130 | 70.26 | 80.37 | 79.25 | -163935.882 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 11.273 | 11.475 | 16.145 | 70.78 | 80.06 | 79.62 | -1288.430 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 11.212 | 11.386 | 15.820 | 71.46 | 80.98 | 81.73 | -1291.680 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.830 | 11.462 | 16.226 | 70.10 | 81.19 | 78.78 | -163935.831 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.999 | 11.787 | 16.323 | 70.44 | 80.56 | 78.35 | -1288.330 eV | 1.30% | 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.