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) | 11.901 | 16.004 | 7.376 | 90.00 | 94.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.765 | 15.249 | 7.387 | 90.00 | 90.18 | 90.00 | -940.594 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 11.645 | 15.843 | 7.180 | 90.00 | 92.67 | 90.00 | -108031.133 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 11.845 | 15.966 | 7.387 | 90.00 | 94.39 | 90.00 | -937.090 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.792 | 15.248 | 7.397 | 90.00 | 90.06 | 90.00 | -940.569 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.752 | 15.673 | 7.206 | 90.00 | 90.75 | 90.00 | -108031.116 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.904 | 15.659 | 7.469 | 90.00 | 90.99 | 90.00 | -937.023 eV | 0.89% | 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.