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) | 10.720 | 23.726 | 15.076 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 10.697 | 23.959 | 14.513 | 90.00 | 90.00 | 90.00 | -2769.806 eV | 0.82% | Download CIF |
| MACE-OFF | Pbca (61) | 10.557 | 23.625 | 14.927 | 90.00 | 90.00 | 90.00 | -295279.414 kJ/mol | 0.49% | Download CIF |
| UMA Best | Pbca (61) | 10.722 | 23.731 | 15.079 | 90.00 | 90.00 | 90.00 | -2757.542 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 10.698 | 23.946 | 14.523 | 90.00 | 90.00 | 90.00 | -2769.809 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.402 | 23.161 | 15.159 | 90.00 | 90.00 | 90.00 | -295279.540 kJ/mol | 0.98% | Download CIF |
| GAFF+UMA | Pbca (61) | 10.715 | 23.243 | 15.421 | 90.00 | 90.00 | 90.00 | -2757.334 eV | 0.73% | 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.