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) | 9.728 | 7.379 | 11.781 | 90.00 | 125.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.552 | 7.181 | 11.451 | 90.00 | 125.31 | 90.00 | -427.165 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.367 | 7.331 | 12.106 | 90.00 | 125.93 | 90.00 | -71743.284 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.760 | 7.417 | 11.794 | 90.00 | 125.64 | 90.00 | -423.721 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.605 | 7.271 | 11.318 | 90.00 | 125.83 | 90.00 | -427.119 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.378 | 7.625 | 12.056 | 90.00 | 125.98 | 90.00 | -71743.114 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.045 | 7.723 | 11.855 | 90.00 | 125.81 | 90.00 | -423.642 eV | 1.43% | 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.