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) | 11.759 | 7.285 | 15.967 | 90.00 | 105.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.656 | 7.248 | 16.124 | 90.00 | 104.94 | 90.00 | -863.695 eV | 0.44% | Download CIF |
| MACE-OFF Best | P21/c (14) | 11.717 | 7.154 | 15.933 | 90.00 | 105.12 | 90.00 | -135961.784 kJ/mol | 0.42% | Download CIF |
| UMA | P21/c (14) | 11.762 | 7.368 | 16.287 | 90.00 | 105.69 | 90.00 | -858.860 eV | 0.55% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.103 | 8.970 | 11.583 | 90.00 | 99.95 | 90.00 | -863.949 eV | 9.43% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.328 | 8.573 | 12.136 | 90.00 | 101.63 | 90.00 | -135961.733 kJ/mol | 8.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.331 | 8.417 | 13.000 | 90.00 | 105.15 | 90.00 | -858.632 eV | 6.52% | 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.