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 | Pbca (61) | 10.131 | 11.572 | 29.860 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.165 | 11.178 | 28.845 | 90.00 | 90.00 | 90.00 | -2242.884 eV | 1.19% | Download CIF |
| MACE-OFF | Pbca (61) | 9.748 | 11.154 | 29.435 | 90.00 | 90.00 | 90.00 | -273973.229 kJ/mol | 1.47% | Download CIF |
| UMA Best | Pbca (61) | 10.026 | 11.515 | 29.911 | 90.00 | 90.00 | 90.00 | -2228.910 eV | 0.28% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.642 | 10.791 | 28.453 | 90.00 | 90.00 | 90.00 | -2243.261 eV | 2.75% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.808 | 11.070 | 29.454 | 90.00 | 90.00 | 90.00 | -273973.185 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.126 | 11.353 | 29.977 | 90.00 | 90.00 | 90.00 | -2228.679 eV | 0.39% | 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.