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) | 13.812 | 7.035 | 18.040 | 90.00 | 97.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.679 | 6.347 | 17.785 | 90.00 | 94.34 | 90.00 | -1089.400 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 13.479 | 6.738 | 17.747 | 90.00 | 96.23 | 90.00 | -126925.115 kJ/mol | 1.45% | Download CIF |
| UMA Best | P21/c (14) | 13.815 | 7.037 | 18.046 | 90.00 | 97.00 | 90.00 | -1083.834 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.860 | 6.933 | 16.430 | 90.00 | 100.30 | 90.00 | -1089.045 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.593 | 7.016 | 16.958 | 90.00 | 100.53 | 90.00 | -126925.038 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.877 | 7.155 | 17.015 | 90.00 | 100.01 | 90.00 | -1083.785 eV | 1.59% | 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.