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) | 7.199 | 10.437 | 19.634 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.524 | 10.066 | 19.201 | 90.00 | 90.00 | 90.00 | -1050.532 eV | 1.71% | Download CIF |
| MACE-OFF | P212121 (19) | 7.356 | 10.275 | 18.547 | 90.00 | 90.00 | 90.00 | -120065.782 kJ/mol | 1.55% | Download CIF |
| UMA Best | P212121 (19) | 7.201 | 10.438 | 19.640 | 90.00 | 90.00 | 90.00 | -1046.273 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.554 | 10.065 | 19.114 | 90.00 | 90.00 | 90.00 | -1050.583 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.369 | 10.282 | 18.544 | 90.00 | 90.00 | 90.00 | -120065.780 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.284 | 10.372 | 19.627 | 90.00 | 90.00 | 90.00 | -1046.279 eV | 0.31% | 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.