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) | 6.879 | 11.866 | 28.293 | 90.00 | 92.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.764 | 11.833 | 28.258 | 90.00 | 93.07 | 90.00 | -1609.111 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.782 | 11.594 | 27.636 | 90.00 | 91.59 | 90.00 | -173111.098 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21/c (14) | 6.880 | 11.870 | 28.299 | 90.00 | 92.30 | 90.00 | -1602.959 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.744 | 11.876 | 28.181 | 90.00 | 92.68 | 90.00 | -1609.119 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.777 | 11.584 | 27.618 | 90.00 | 91.11 | 90.00 | -173111.101 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.872 | 11.972 | 28.228 | 90.00 | 90.97 | 90.00 | -1602.875 eV | 0.33% | 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.