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) | 4.001 | 7.841 | 40.447 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P212121 (19) | 3.983 | 7.757 | 39.639 | 90.00 | 90.00 | 90.00 | -823.217 eV | 0.59% | Download CIF |
| MACE-OFF | P212121 (19) | 3.765 | 7.729 | 40.388 | 90.00 | 90.00 | 90.00 | -95393.627 kJ/mol | 1.25% | Download CIF |
| UMA | P212121 (19) | 3.881 | 7.797 | 40.296 | 90.00 | 90.00 | 90.00 | -820.543 eV | 0.66% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.024 | 7.746 | 39.447 | 90.00 | 90.00 | 90.00 | -823.226 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.779 | 7.653 | 40.278 | 90.00 | 90.00 | 90.00 | -95393.565 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.880 | 7.706 | 40.413 | 90.00 | 90.00 | 90.00 | -820.489 eV | 0.80% | 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.