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 | P21/c (14) | 11.495 | 7.581 | 15.517 | 90.00 | 107.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.275 | 7.745 | 16.018 | 90.00 | 107.68 | 90.00 | -904.045 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 11.327 | 7.339 | 15.548 | 90.00 | 105.85 | 90.00 | -105991.323 kJ/mol | 0.95% | Download CIF |
| UMA | P21/c (14) | 11.577 | 7.590 | 15.744 | 90.00 | 107.15 | 90.00 | -901.474 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.130 | 8.059 | 15.807 | 90.00 | 108.96 | 90.00 | -903.791 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.336 | 7.295 | 15.528 | 90.00 | 105.43 | 90.00 | -105991.273 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.440 | 7.583 | 15.674 | 90.00 | 106.53 | 90.00 | -901.335 eV | 0.33% | 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.