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 | P21 (4) | 6.459 | 4.600 | 20.598 | 90.00 | 95.08 | 90.00 | - | - | Download CIF |
| MACE Best | P21 (4) | 6.488 | 4.605 | 20.896 | 90.00 | 95.69 | 90.00 | -445.657 eV | 0.39% | Download CIF |
| MACE-OFF | P21 (4) | 6.490 | 4.682 | 19.608 | 90.00 | 97.84 | 90.00 | -53662.670 kJ/mol | 1.43% | Download CIF |
| UMA | P21 (4) | 6.519 | 4.647 | 20.795 | 90.00 | 95.05 | 90.00 | -445.153 eV | 0.49% | Download CIF |
| GAFF+MACE | P21 (4) | 6.449 | 4.596 | 21.121 | 90.00 | 95.38 | 90.00 | -445.640 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.515 | 4.681 | 19.595 | 90.00 | 97.01 | 90.00 | -53662.652 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21 (4) | 6.579 | 4.657 | 20.657 | 90.00 | 94.03 | 90.00 | -445.134 eV | 0.66% | 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.