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) | 5.513 | 16.461 | 19.369 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 5.514 | 16.451 | 19.385 | 90.00 | 90.00 | 90.00 | -1172.780 eV | 0.03% | Download CIF |
| MACE-OFF | P212121 (19) | 5.434 | 15.615 | 19.301 | 90.00 | 90.00 | 90.00 | -143444.474 kJ/mol | 1.15% | Download CIF |
| UMA | P212121 (19) | 5.421 | 16.391 | 19.437 | 90.00 | 90.00 | 90.00 | -1169.782 eV | 0.40% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.571 | 15.370 | 19.687 | 90.00 | 90.00 | 90.00 | -1172.840 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.514 | 15.409 | 18.948 | 90.00 | 90.00 | 90.00 | -143444.394 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.526 | 15.748 | 19.217 | 90.00 | 90.00 | 90.00 | -1169.610 eV | 0.89% | 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.