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) | 5.430 | 7.875 | 20.700 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.423 | 7.854 | 20.580 | 90.00 | 90.00 | 90.00 | -562.649 eV | 0.16% | Download CIF |
| MACE-OFF | P212121 (19) | 5.492 | 7.265 | 20.674 | 90.00 | 90.00 | 90.00 | -68478.182 kJ/mol | 1.50% | Download CIF |
| UMA Best | P212121 (19) | 5.433 | 7.879 | 20.719 | 90.00 | 90.00 | 90.00 | -561.446 eV | 0.03% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.499 | 7.682 | 20.479 | 90.00 | 90.00 | 90.00 | -562.675 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.508 | 7.250 | 20.573 | 90.00 | 90.00 | 90.00 | -68478.202 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.225 | 8.032 | 20.474 | 90.00 | 90.00 | 90.00 | -561.425 eV | 1.14% | 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.