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 | Pbca (61) | 6.552 | 25.794 | 19.412 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.390 | 26.012 | 19.064 | 90.00 | 90.00 | 90.00 | -2242.604 eV | 0.85% | Download CIF |
| MACE-OFF | Pbca (61) | 6.473 | 25.729 | 18.907 | 90.00 | 90.00 | 90.00 | -320126.301 kJ/mol | 0.68% | Download CIF |
| UMA Best | Pbca (61) | 6.553 | 25.801 | 19.415 | 90.00 | 90.00 | 90.00 | -2233.161 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.535 | 25.268 | 19.548 | 90.00 | 90.00 | 90.00 | -2242.140 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.646 | 25.566 | 19.051 | 90.00 | 90.00 | 90.00 | -320126.064 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | Pbca (61) | 6.723 | 25.673 | 19.463 | 90.00 | 90.00 | 90.00 | -2232.825 eV | 0.56% | 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.