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) | 6.580 | 7.205 | 10.752 | 75.07 | 74.67 | 66.73 | - | - | Download CIF |
| MACE | P-1 (2) | 6.160 | 7.719 | 10.336 | 99.77 | 105.47 | 111.69 | -303.309 eV | 12.20% | Download CIF |
| MACE-OFF | P-1 (2) | 6.287 | 7.002 | 10.582 | 74.58 | 75.92 | 67.33 | -36107.932 kJ/mol | 1.69% | Download CIF |
| UMA Best | P-1 (2) | 6.582 | 7.214 | 10.760 | 75.23 | 74.78 | 66.71 | -302.206 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.173 | 8.024 | 10.024 | 109.74 | 93.97 | 112.26 | -303.332 eV | 13.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.273 | 7.245 | 10.492 | 71.19 | 75.53 | 68.10 | -36107.876 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.446 | 7.310 | 10.618 | 69.96 | 74.47 | 68.14 | -302.094 eV | 1.41% | 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.