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 | Pccn (56) | 10.059 | 21.552 | 11.127 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 9.840 | 21.411 | 10.954 | 90.00 | 90.00 | 90.00 | -1677.394 eV | 0.73% | Download CIF |
| MACE-OFF | Pccn (56) | 9.999 | 21.234 | 11.082 | 90.00 | 90.00 | 90.00 | -206389.328 kJ/mol | 0.41% | Download CIF |
| UMA Best | Pccn (56) | 10.059 | 21.571 | 11.138 | 90.00 | 90.00 | 90.00 | -1672.382 eV | 0.03% | Download CIF |
| GAFF+MACE | Pccn (56) | 9.802 | 21.605 | 10.830 | 90.00 | 90.00 | 90.00 | -1677.417 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.019 | 20.946 | 11.114 | 90.00 | 90.00 | 90.00 | -206389.418 kJ/mol | 0.55% | Download CIF |
| GAFF+UMA | Pccn (56) | 10.046 | 21.480 | 11.227 | 90.00 | 90.00 | 90.00 | -1672.343 eV | 0.23% | 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.