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) | 4.617 | 11.218 | 12.513 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 4.640 | 11.073 | 12.591 | 90.00 | 90.00 | 90.00 | -365.513 eV | 0.40% | Download CIF |
| MACE-OFF Best | Pbca (61) | 4.616 | 11.229 | 12.527 | 90.00 | 90.00 | 90.00 | -69752.588 kJ/mol | 0.04% | Download CIF |
| UMA | Pbca (61) | 4.632 | 11.173 | 12.596 | 90.00 | 90.00 | 90.00 | -363.461 eV | 0.23% | Download CIF |
| GAFF+MACE | Pbca (61) | 4.582 | 10.895 | 13.504 | 90.00 | 90.00 | 90.00 | -365.246 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 4.487 | 10.920 | 13.335 | 90.00 | 90.00 | 90.00 | -69752.251 kJ/mol | 2.01% | Download CIF |
| GAFF+UMA | Pbca (61) | 4.489 | 10.766 | 13.462 | 90.00 | 90.00 | 90.00 | -363.189 eV | 2.40% | 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.