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) | 7.957 | 10.677 | 14.909 | 90.00 | 100.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.082 | 10.675 | 14.054 | 90.00 | 97.61 | 90.00 | -822.399 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.717 | 10.554 | 14.818 | 90.00 | 102.32 | 90.00 | -103041.710 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 7.879 | 10.637 | 14.754 | 90.00 | 100.58 | 90.00 | -821.808 eV | 0.41% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.016 | 10.767 | 14.003 | 90.00 | 96.39 | 90.00 | -822.398 eV | 1.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.714 | 10.459 | 14.795 | 90.00 | 100.68 | 90.00 | -103041.688 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.782 | 10.743 | 14.615 | 90.00 | 96.19 | 90.00 | -821.726 eV | 1.20% | 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.