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) | 9.679 | 15.174 | 6.370 | 90.00 | 97.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.630 | 14.759 | 6.209 | 90.00 | 97.33 | 90.00 | -589.845 eV | 1.00% | Download CIF |
| MACE-OFF | P21/c (14) | 9.591 | 14.830 | 6.161 | 90.00 | 97.97 | 90.00 | -84738.113 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 9.689 | 15.176 | 6.375 | 90.00 | 97.78 | 90.00 | -588.154 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.698 | 14.632 | 6.176 | 90.00 | 97.24 | 90.00 | -589.831 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.651 | 14.678 | 6.143 | 90.00 | 97.98 | 90.00 | -84738.094 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.853 | 14.867 | 6.251 | 90.00 | 97.66 | 90.00 | -588.108 eV | 0.96% | 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.