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 | P212121 (19) | 9.181 | 10.953 | 21.555 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.947 | 10.763 | 21.183 | 90.00 | 90.00 | 90.00 | -1356.273 eV | 1.00% | Download CIF |
| MACE-OFF | P212121 (19) | 9.001 | 10.811 | 20.903 | 90.00 | 90.00 | 90.00 | -145783.227 kJ/mol | 1.05% | Download CIF |
| UMA Best | P212121 (19) | 9.172 | 10.973 | 21.358 | 90.00 | 90.00 | 90.00 | -1351.028 eV | 0.20% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.863 | 10.734 | 21.190 | 90.00 | 90.00 | 90.00 | -1356.260 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.986 | 10.704 | 20.916 | 90.00 | 90.00 | 90.00 | -145783.225 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.096 | 10.824 | 21.333 | 90.00 | 90.00 | 90.00 | -1351.057 eV | 0.52% | 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.