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 | P43212 (96) | 11.490 | 11.490 | 16.782 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 11.433 | 11.433 | 16.683 | 90.00 | 90.00 | 90.00 | -1459.502 eV | 0.26% | Download CIF |
| MACE-OFF | P43212 (96) | 11.319 | 11.319 | 16.456 | 90.00 | 90.00 | 90.00 | -149607.126 kJ/mol | 0.82% | Download CIF |
| UMA Best | P43212 (96) | 11.456 | 11.456 | 16.772 | 90.00 | 90.00 | 90.00 | -1453.252 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 11.366 | 11.382 | 16.869 | 90.00 | 90.00 | 90.00 | -1459.280 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 11.344 | 11.359 | 16.726 | 90.00 | 90.00 | 90.00 | -149607.076 kJ/mol | 0.46% | Download CIF |
| GAFF+UMA | P212121 (19) | 11.427 | 11.437 | 16.931 | 90.00 | 90.00 | 90.00 | -1453.176 eV | 0.32% | 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.