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) | 7.351 | 14.764 | 15.929 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.039 | 14.462 | 15.519 | 90.00 | 90.00 | 90.00 | -1134.770 eV | 1.48% | Download CIF |
| MACE-OFF | P212121 (19) | 7.217 | 14.642 | 15.648 | 90.00 | 90.00 | 90.00 | -150990.751 kJ/mol | 0.74% | Download CIF |
| UMA Best | P212121 (19) | 7.333 | 14.801 | 15.956 | 90.00 | 90.00 | 90.00 | -1131.297 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.301 | 14.403 | 15.515 | 90.00 | 90.00 | 90.00 | -1134.728 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.205 | 14.647 | 15.453 | 90.00 | 90.00 | 90.00 | -150990.795 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.415 | 14.736 | 15.872 | 90.00 | 90.00 | 90.00 | -1131.102 eV | 0.24% | 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.