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) | 11.171 | 10.970 | 15.813 | 90.00 | 93.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.004 | 10.467 | 15.813 | 90.00 | 95.24 | 90.00 | -1269.760 eV | 1.14% | Download CIF |
| MACE-OFF | P21/c (14) | 10.900 | 10.729 | 15.527 | 90.00 | 95.05 | 90.00 | -135009.381 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.174 | 10.974 | 15.821 | 90.00 | 93.88 | 90.00 | -1266.692 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.991 | 10.585 | 15.678 | 90.00 | 93.97 | 90.00 | -1269.576 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.867 | 10.719 | 15.624 | 90.00 | 94.39 | 90.00 | -135009.328 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.015 | 10.902 | 15.758 | 90.00 | 93.76 | 90.00 | -1266.595 eV | 0.40% | 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.