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) | 8.024 | 15.877 | 17.857 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.005 | 15.630 | 16.897 | 90.00 | 90.00 | 90.00 | -1421.505 eV | 1.20% | Download CIF |
| MACE-OFF | P212121 (19) | 7.738 | 15.771 | 17.276 | 90.00 | 90.00 | 90.00 | -168060.787 kJ/mol | 1.25% | Download CIF |
| UMA Best | P212121 (19) | 8.024 | 15.888 | 17.861 | 90.00 | 90.00 | 90.00 | -1415.683 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.268 | 15.467 | 15.948 | 90.00 | 90.00 | 90.00 | -1421.565 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.399 | 15.584 | 15.769 | 90.00 | 90.00 | 90.00 | -168060.696 kJ/mol | 3.04% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.492 | 15.767 | 16.115 | 90.00 | 90.00 | 90.00 | -1415.399 eV | 2.71% | 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.