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 | P21/c (14) | 6.364 | 21.390 | 6.060 | 90.00 | 115.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.087 | 20.497 | 5.836 | 90.00 | 115.47 | 90.00 | -486.561 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 6.108 | 20.194 | 6.099 | 90.00 | 114.46 | 90.00 | -73732.644 kJ/mol | 1.81% | Download CIF |
| UMA Best | P21/c (14) | 6.366 | 21.416 | 6.061 | 90.00 | 115.53 | 90.00 | -483.372 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.165 | 19.651 | 5.887 | 90.00 | 116.83 | 90.00 | -486.558 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.013 | 20.517 | 6.173 | 90.00 | 112.46 | 90.00 | -73732.317 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.228 | 21.184 | 6.107 | 90.00 | 114.53 | 90.00 | -483.182 eV | 0.74% | 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.