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) | 6.825 | 8.164 | 17.119 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.683 | 7.562 | 16.721 | 90.00 | 90.00 | 90.00 | -594.367 eV | 1.96% | Download CIF |
| MACE-OFF | P212121 (19) | 6.455 | 7.948 | 16.383 | 90.00 | 90.00 | 90.00 | -64594.668 kJ/mol | 2.06% | Download CIF |
| UMA Best | P212121 (19) | 6.825 | 8.167 | 17.121 | 90.00 | 90.00 | 90.00 | -591.093 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.757 | 7.535 | 16.664 | 90.00 | 90.00 | 90.00 | -594.358 eV | 1.89% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.347 | 8.001 | 16.548 | 90.00 | 90.00 | 90.00 | -64594.660 kJ/mol | 2.06% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.394 | 8.119 | 17.290 | 90.00 | 90.00 | 90.00 | -591.017 eV | 1.31% | 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.