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) | 15.006 | 16.065 | 9.235 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 14.551 | 15.430 | 9.044 | 90.00 | 90.00 | 90.00 | -1495.486 eV | 1.51% | Download CIF |
| MACE-OFF | Pna21 (33) | 14.601 | 15.883 | 9.133 | 90.00 | 90.00 | 90.00 | -167739.221 kJ/mol | 0.82% | Download CIF |
| UMA Best | Pna21 (33) | 14.931 | 16.033 | 9.180 | 90.00 | 90.00 | 90.00 | -1486.276 eV | 0.22% | Download CIF |
| GAFF+MACE | Pna21 (33) | 14.495 | 15.477 | 9.300 | 90.00 | 90.00 | 90.00 | -1495.444 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 14.476 | 15.579 | 9.296 | 90.00 | 90.00 | 90.00 | -167739.192 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | Pna21 (33) | 14.917 | 15.749 | 9.351 | 90.00 | 90.00 | 90.00 | -1486.151 eV | 0.64% | 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.