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) | 9.455 | 6.622 | 21.333 | 90.00 | 107.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.427 | 6.534 | 20.077 | 90.00 | 108.45 | 90.00 | -804.163 eV | 1.30% | Download CIF |
| MACE-OFF | P21/c (14) | 9.368 | 6.633 | 20.639 | 90.00 | 106.94 | 90.00 | -105626.701 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 9.421 | 6.603 | 21.167 | 90.00 | 107.51 | 90.00 | -801.506 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.843 | 5.003 | 25.373 | 90.00 | 108.58 | 90.00 | -804.544 eV | 7.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.487 | 5.165 | 24.478 | 90.00 | 104.61 | 90.00 | -105626.849 kJ/mol | 6.49% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.725 | 5.504 | 23.646 | 90.00 | 105.74 | 90.00 | -801.364 eV | 5.30% | 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.