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) | 9.004 | 12.552 | 9.416 | 90.00 | 102.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.853 | 12.273 | 9.220 | 90.00 | 102.70 | 90.00 | -658.630 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.042 | 12.143 | 9.045 | 90.00 | 104.60 | 90.00 | -89021.631 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 8.990 | 12.571 | 9.360 | 90.00 | 102.14 | 90.00 | -656.107 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.428 | 11.812 | 9.726 | 90.00 | 105.05 | 90.00 | -658.712 eV | 2.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.879 | 12.280 | 8.996 | 90.00 | 101.87 | 90.00 | -89021.589 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.964 | 12.554 | 9.445 | 90.00 | 100.62 | 90.00 | -655.855 eV | 0.27% | 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.