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) | 9.601 | 22.110 | 12.211 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 9.462 | 21.940 | 12.619 | 90.00 | 90.00 | 90.00 | -1704.317 eV | 0.93% | Download CIF |
| MACE-OFF | Pbca (61) | 9.460 | 22.348 | 12.281 | 90.00 | 90.00 | 90.00 | -309176.690 kJ/mol | 0.52% | Download CIF |
| UMA Best | Pbca (61) | 9.781 | 22.100 | 12.299 | 90.00 | 90.00 | 90.00 | -1696.725 eV | 0.44% | Download CIF |
| GAFF+MACE | Pbca (61) | 9.452 | 21.854 | 12.756 | 90.00 | 90.00 | 90.00 | -1704.214 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 10.066 | 11.333 | 22.376 | 90.00 | 90.00 | 90.00 | -309176.474 kJ/mol | 22.81% | Download CIF |
| GAFF+UMA | Pbca (61) | 9.794 | 22.001 | 12.373 | 90.00 | 90.00 | 90.00 | -1696.724 eV | 0.64% | 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.