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) | 8.791 | 22.250 | 11.957 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 8.730 | 22.130 | 11.922 | 90.00 | 90.00 | 90.00 | -1507.237 eV | 0.25% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.604 | 22.385 | 11.835 | 90.00 | 90.00 | 90.00 | -161974.520 kJ/mol | 0.63% | Download CIF |
| UMA Best | Pna21 (33) | 8.794 | 22.258 | 11.961 | 90.00 | 90.00 | 90.00 | -1501.413 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.473 | 22.004 | 11.997 | 90.00 | 90.00 | 90.00 | -1507.165 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.568 | 21.537 | 12.241 | 90.00 | 90.00 | 90.00 | -161974.264 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.696 | 21.849 | 12.295 | 90.00 | 90.00 | 90.00 | -1501.013 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.