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 | P212121 (19) | 4.985 | 12.264 | 13.265 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.104 | 12.049 | 13.443 | 90.00 | 90.00 | 90.00 | -534.549 eV | 0.91% | Download CIF |
| MACE-OFF | P212121 (19) | 4.974 | 12.237 | 13.104 | 90.00 | 90.00 | 90.00 | -85925.712 kJ/mol | 0.28% | Download CIF |
| UMA Best | P212121 (19) | 4.993 | 12.271 | 13.273 | 90.00 | 90.00 | 90.00 | -533.303 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.278 | 11.587 | 13.531 | 90.00 | 90.00 | 90.00 | -534.579 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.886 | 12.532 | 13.075 | 90.00 | 90.00 | 90.00 | -85925.727 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.099 | 12.052 | 13.234 | 90.00 | 90.00 | 90.00 | -533.316 eV | 0.71% | 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.