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) | 7.026 | 7.438 | 8.578 | 80.09 | 86.22 | 75.37 | - | - | Download CIF |
| MACE | P-1 (2) | 6.856 | 7.163 | 8.611 | 79.69 | 85.45 | 76.54 | -278.513 eV | 1.30% | Download CIF |
| MACE-OFF | P-1 (2) | 7.032 | 7.294 | 8.421 | 78.74 | 83.77 | 75.65 | -44328.009 kJ/mol | 1.02% | Download CIF |
| UMA Best | P-1 (2) | 7.014 | 7.439 | 8.570 | 80.08 | 86.13 | 75.64 | -277.455 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.987 | 7.654 | 8.641 | 65.89 | 83.67 | 84.40 | -278.307 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.977 | 7.484 | 8.339 | 82.99 | 82.21 | 72.02 | -44327.922 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.863 | 7.863 | 8.721 | 77.94 | 83.62 | 75.48 | -277.330 eV | 2.07% | 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.