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) | 7.258 | 23.291 | 9.155 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pbca (61) | 7.272 | 23.590 | 9.092 | 90.00 | 90.00 | 90.00 | -1088.522 eV | 0.36% | Download CIF |
| MACE-OFF | Pbca (61) | 7.141 | 23.517 | 8.880 | 90.00 | 90.00 | 90.00 | -187434.391 kJ/mol | 0.93% | Download CIF |
| UMA | Pbca (61) | 7.449 | 23.048 | 9.412 | 90.00 | 90.00 | 90.00 | -1083.304 eV | 1.08% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.011 | 24.364 | 9.056 | 90.00 | 90.00 | 90.00 | -1088.631 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.104 | 23.762 | 8.859 | 90.00 | 90.00 | 90.00 | -187434.383 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.345 | 23.781 | 9.168 | 90.00 | 90.00 | 90.00 | -1083.123 eV | 0.57% | 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.