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) | 5.504 | 7.902 | 20.486 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.246 | 7.852 | 20.033 | 90.00 | 90.00 | 90.00 | -591.735 eV | 1.26% | Download CIF |
| MACE-OFF | P212121 (19) | 5.378 | 7.897 | 19.620 | 90.00 | 90.00 | 90.00 | -80305.685 kJ/mol | 1.10% | Download CIF |
| UMA Best | P212121 (19) | 5.508 | 7.910 | 20.502 | 90.00 | 90.00 | 90.00 | -589.226 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.363 | 7.643 | 19.748 | 90.00 | 90.00 | 90.00 | -590.610 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.576 | 7.527 | 19.658 | 90.00 | 90.00 | 90.00 | -80305.186 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.617 | 7.775 | 20.016 | 90.00 | 90.00 | 90.00 | -588.610 eV | 0.99% | 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.