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) | 13.087 | 8.415 | 11.928 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.984 | 8.229 | 11.848 | 90.00 | 90.00 | 90.00 | -890.173 eV | 0.61% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.494 | 8.440 | 11.773 | 90.00 | 90.00 | 90.00 | -103309.435 kJ/mol | 1.02% | Download CIF |
| UMA Best | Pna21 (33) | 12.911 | 8.398 | 11.826 | 90.00 | 90.00 | 90.00 | -888.243 eV | 0.40% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.830 | 8.215 | 11.922 | 90.00 | 90.00 | 90.00 | -890.173 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.985 | 8.442 | 11.988 | 90.00 | 90.00 | 90.00 | -103309.492 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.580 | 8.405 | 12.133 | 90.00 | 90.00 | 90.00 | -888.212 eV | 0.95% | 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.