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) | 11.751 | 12.146 | 19.660 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 11.210 | 12.156 | 18.771 | 90.00 | 90.00 | 90.00 | -1960.663 eV | 1.54% | Download CIF |
| MACE-OFF | P212121 (19) | 11.369 | 11.973 | 19.237 | 90.00 | 90.00 | 90.00 | -182598.565 kJ/mol | 1.14% | Download CIF |
| UMA Best | P212121 (19) | 11.600 | 12.106 | 19.584 | 90.00 | 90.00 | 90.00 | -1952.463 eV | 0.33% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.375 | 11.887 | 19.261 | 90.00 | 90.00 | 90.00 | -1960.130 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.471 | 11.888 | 19.417 | 90.00 | 90.00 | 90.00 | -182598.313 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.611 | 12.054 | 19.478 | 90.00 | 90.00 | 90.00 | -1952.427 eV | 0.48% | 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.