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) | 9.302 | 9.764 | 21.914 | 90.00 | 92.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.975 | 9.689 | 21.799 | 90.00 | 91.32 | 90.00 | -1331.046 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 9.176 | 9.608 | 21.733 | 90.00 | 92.50 | 90.00 | -153267.765 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 9.304 | 9.768 | 21.922 | 90.00 | 92.50 | 90.00 | -1328.282 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.930 | 9.688 | 21.860 | 90.00 | 90.53 | 90.00 | -1331.060 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.154 | 9.613 | 21.814 | 90.00 | 93.62 | 90.00 | -153267.767 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.277 | 9.787 | 21.951 | 90.00 | 92.95 | 90.00 | -1328.294 eV | 0.15% | 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.