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) | 4.731 | 9.408 | 23.648 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.641 | 9.200 | 23.149 | 90.00 | 90.00 | 90.00 | -688.560 eV | 1.04% | Download CIF |
| MACE-OFF | P212121 (19) | 4.694 | 9.174 | 22.942 | 90.00 | 90.00 | 90.00 | -89152.339 kJ/mol | 1.04% | Download CIF |
| UMA Best | P212121 (19) | 4.672 | 9.289 | 23.499 | 90.00 | 90.00 | 90.00 | -686.353 eV | 0.53% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.690 | 8.956 | 23.259 | 90.00 | 90.00 | 90.00 | -688.558 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.738 | 9.011 | 23.170 | 90.00 | 90.00 | 90.00 | -89152.316 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.705 | 9.065 | 23.539 | 90.00 | 90.00 | 90.00 | -686.207 eV | 0.78% | 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.