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) | 8.994 | 23.717 | 23.717 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 8.822 | 23.552 | 23.667 | 90.00 | 90.00 | 90.00 | -3375.380 eV | 0.47% | Download CIF |
| MACE-OFF | Pbca (61) | 8.672 | 23.781 | 23.305 | 90.00 | 90.00 | 90.00 | -385322.429 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pbca (61) | 8.901 | 23.739 | 23.614 | 90.00 | 90.00 | 90.00 | -3364.057 eV | 0.26% | Download CIF |
| GAFF+MACE | Pbca (61) | 8.948 | 24.064 | 22.754 | 90.00 | 90.00 | 90.00 | -3374.206 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 8.762 | 23.399 | 23.111 | 90.00 | 90.00 | 90.00 | -385322.153 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pbca (61) | 8.913 | 23.536 | 23.431 | 90.00 | 90.00 | 90.00 | -3363.764 eV | 0.48% | 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.