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) | 13.772 | 8.044 | 14.396 | 90.00 | 105.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.710 | 8.056 | 13.970 | 90.00 | 104.34 | 90.00 | -1078.936 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 13.699 | 7.971 | 14.049 | 90.00 | 105.51 | 90.00 | -132694.169 kJ/mol | 0.69% | Download CIF |
| UMA Best | P21/c (14) | 13.798 | 8.063 | 14.433 | 90.00 | 105.04 | 90.00 | -1073.120 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.374 | 8.012 | 14.146 | 90.00 | 102.72 | 90.00 | -1079.019 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.396 | 7.867 | 14.271 | 90.00 | 104.18 | 90.00 | -132694.129 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.463 | 7.973 | 14.866 | 90.00 | 103.42 | 90.00 | -1073.069 eV | 1.21% | 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.