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 | Pna21 (33) | 11.323 | 18.552 | 8.228 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.411 | 18.336 | 7.548 | 90.00 | 90.00 | 90.00 | -1118.532 eV | 1.70% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.999 | 18.472 | 8.038 | 90.00 | 90.00 | 90.00 | -128782.857 kJ/mol | 0.93% | Download CIF |
| UMA Best | Pna21 (33) | 11.302 | 18.555 | 8.238 | 90.00 | 90.00 | 90.00 | -1113.300 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.393 | 18.486 | 7.534 | 90.00 | 90.00 | 90.00 | -1118.500 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.057 | 18.643 | 7.692 | 90.00 | 90.00 | 90.00 | -128782.982 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.451 | 19.029 | 7.828 | 90.00 | 90.00 | 90.00 | -1113.097 eV | 1.43% | 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.