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 | Cc (9) | 10.714 | 6.637 | 15.399 | 90.00 | 109.37 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.293 | 6.375 | 15.001 | 90.00 | 109.89 | 90.00 | -693.037 eV | 1.79% | Download CIF |
| MACE-OFF | Cc (9) | 10.238 | 6.850 | 14.728 | 90.00 | 107.99 | 90.00 | -78937.218 kJ/mol | 2.13% | Download CIF |
| UMA Best | Cc (9) | 10.690 | 6.637 | 15.363 | 90.00 | 109.33 | 90.00 | -687.318 eV | 0.08% | Download CIF |
| GAFF+MACE | Cc (9) | 10.214 | 6.427 | 14.953 | 90.00 | 109.49 | 90.00 | -693.035 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.141 | 6.858 | 14.841 | 90.00 | 107.96 | 90.00 | -78937.225 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | Cc (9) | 10.497 | 6.773 | 15.313 | 90.00 | 108.50 | 90.00 | -687.298 eV | 0.85% | 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.