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) | 4.681 | 9.263 | 23.407 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.646 | 9.196 | 23.145 | 90.00 | 90.00 | 90.00 | -688.558 eV | 0.43% | Download CIF |
| MACE-OFF | P212121 (19) | 4.696 | 9.173 | 22.872 | 90.00 | 90.00 | 90.00 | -89152.340 kJ/mol | 0.60% | Download CIF |
| UMA Best | P212121 (19) | 4.677 | 9.260 | 23.402 | 90.00 | 90.00 | 90.00 | -686.359 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.695 | 8.976 | 23.149 | 90.00 | 90.00 | 90.00 | -688.561 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.735 | 9.070 | 22.949 | 90.00 | 90.00 | 90.00 | -89152.341 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.688 | 9.192 | 23.191 | 90.00 | 90.00 | 90.00 | -686.281 eV | 0.31% | 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.