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 | I41/a (88) | 13.305 | 13.305 | 11.121 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 12.173 | 12.173 | 12.710 | 90.00 | 90.00 | 90.00 | -1159.388 eV | 5.22% | Download CIF |
| MACE-OFF | I41/a (88) | 12.934 | 12.934 | 10.713 | 90.00 | 90.00 | 90.00 | -212983.491 kJ/mol | 1.54% | Download CIF |
| UMA Best | I41/a (88) | 13.237 | 13.237 | 11.044 | 90.00 | 90.00 | 90.00 | -1154.916 eV | 0.29% | Download CIF |
| GAFF+MACE | I41/a (88) | 12.172 | 12.172 | 12.714 | 90.00 | 90.00 | 90.00 | -1159.389 eV | 5.23% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 12.919 | 12.919 | 10.718 | 90.00 | 90.00 | 90.00 | -212983.495 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | I41/a (88) | 13.163 | 13.163 | 11.170 | 90.00 | 90.00 | 90.00 | -1154.636 eV | 0.43% | 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.