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 | Pbca (61) | 10.982 | 39.722 | 16.385 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.785 | 38.863 | 16.161 | 90.00 | 90.00 | 90.00 | -4840.998 eV | 0.89% | Download CIF |
| MACE-OFF | Pbca (61) | 10.740 | 39.627 | 15.593 | 90.00 | 90.00 | 90.00 | -565027.868 kJ/mol | 1.21% | Download CIF |
| UMA | Pbca (61) | 10.931 | 39.781 | 16.040 | 90.00 | 90.00 | 90.00 | -4819.562 eV | 0.45% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.645 | 38.860 | 16.098 | 90.00 | 90.00 | 90.00 | -4841.024 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.517 | 39.375 | 15.773 | 90.00 | 90.00 | 90.00 | -565027.457 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA Best | Pbca (61) | 10.781 | 39.528 | 16.327 | 90.00 | 90.00 | 90.00 | -4818.540 eV | 0.44% | 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.