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 | P-1 (2) | 8.635 | 11.076 | 17.399 | 100.85 | 101.19 | 94.14 | - | - | Download CIF |
| MACE | P-1 (2) | 8.616 | 10.881 | 17.383 | 101.08 | 99.95 | 93.54 | -1108.685 eV | 0.54% | Download CIF |
| MACE-OFF | P-1 (2) | 8.522 | 10.963 | 17.064 | 100.11 | 102.80 | 93.79 | -122475.146 kJ/mol | 0.96% | Download CIF |
| UMA Best | P-1 (2) | 8.649 | 11.080 | 17.414 | 100.83 | 101.29 | 94.17 | -1105.799 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.716 | 10.872 | 17.258 | 102.57 | 98.43 | 92.65 | -1108.082 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.558 | 10.745 | 17.308 | 102.40 | 101.31 | 91.68 | -122474.853 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.672 | 10.884 | 17.522 | 102.77 | 100.13 | 92.28 | -1105.152 eV | 0.93% | 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.