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 | Pna21 (33) | 14.048 | 13.257 | 3.806 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 13.913 | 13.151 | 3.694 | 90.00 | 90.00 | 90.00 | -433.454 eV | 0.78% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.526 | 13.282 | 3.745 | 90.00 | 90.00 | 90.00 | -69847.735 kJ/mol | 0.87% | Download CIF |
| UMA Best | Pna21 (33) | 14.075 | 13.278 | 3.809 | 90.00 | 90.00 | 90.00 | -431.591 eV | 0.07% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.241 | 13.256 | 3.574 | 90.00 | 90.00 | 90.00 | -433.451 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.718 | 13.258 | 3.637 | 90.00 | 90.00 | 90.00 | -69847.711 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.130 | 13.312 | 3.822 | 90.00 | 90.00 | 90.00 | -431.593 eV | 0.24% | 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.