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) | 9.636 | 26.774 | 12.639 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.520 | 25.932 | 12.088 | 90.00 | 90.00 | 90.00 | -1981.853 eV | 1.45% | Download CIF |
| MACE-OFF | Pbca (61) | 9.856 | 25.955 | 12.196 | 90.00 | 90.00 | 90.00 | -368486.669 kJ/mol | 1.47% | Download CIF |
| UMA Best | Pbca (61) | 9.764 | 27.016 | 12.791 | 90.00 | 90.00 | 90.00 | -1970.399 eV | 0.57% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.359 | 24.249 | 11.862 | 90.00 | 90.00 | 90.00 | -1983.405 eV | 3.85% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 9.753 | 26.229 | 12.162 | 90.00 | 90.00 | 90.00 | -368486.564 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.910 | 27.056 | 12.645 | 90.00 | 90.00 | 90.00 | -1970.055 eV | 0.66% | 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.