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 | P212121 (19) | 9.399 | 14.425 | 14.813 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.737 | 13.734 | 14.543 | 90.00 | 90.00 | 90.00 | -1361.245 eV | 1.70% | Download CIF |
| MACE-OFF | P212121 (19) | 9.153 | 14.147 | 14.583 | 90.00 | 90.00 | 90.00 | -152091.884 kJ/mol | 1.02% | Download CIF |
| UMA Best | P212121 (19) | 9.383 | 14.377 | 14.779 | 90.00 | 90.00 | 90.00 | -1359.712 eV | 0.12% | Download CIF |
| GAFF+MACE | P212121 (19) | 9.883 | 13.621 | 14.332 | 90.00 | 90.00 | 90.00 | -1361.013 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.475 | 13.804 | 14.509 | 90.00 | 90.00 | 90.00 | -152091.654 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.396 | 14.235 | 14.748 | 90.00 | 90.00 | 90.00 | -1359.630 eV | 0.30% | 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.