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) | 9.158 | 6.289 | 23.909 | 90.00 | 107.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.577 | 5.916 | 24.243 | 90.00 | 111.08 | 90.00 | -898.373 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.943 | 6.311 | 23.625 | 90.00 | 106.19 | 90.00 | -127611.826 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 9.224 | 6.247 | 24.235 | 90.00 | 108.34 | 90.00 | -895.014 eV | 0.51% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.582 | 5.913 | 24.241 | 90.00 | 111.10 | 90.00 | -898.374 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.053 | 6.667 | 25.513 | 90.00 | 104.26 | 90.00 | -127612.052 kJ/mol | 4.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.390 | 6.656 | 25.867 | 90.00 | 107.31 | 90.00 | -894.858 eV | 3.78% | 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.