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) | 6.673 | 11.324 | 8.865 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 6.599 | 10.536 | 9.031 | 90.00 | 90.00 | 90.00 | -415.082 eV | 1.66% | Download CIF |
| MACE-OFF Best | Pbca (61) | 6.628 | 11.184 | 8.862 | 90.00 | 90.00 | 90.00 | -65433.782 kJ/mol | 0.33% | Download CIF |
| UMA | Pbca (61) | 6.794 | 11.410 | 8.954 | 90.00 | 90.00 | 90.00 | -414.236 eV | 0.60% | Download CIF |
| GAFF+MACE | Pbca (61) | 6.678 | 10.453 | 9.050 | 90.00 | 90.00 | 90.00 | -415.081 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 6.675 | 10.737 | 8.957 | 90.00 | 90.00 | 90.00 | -65433.776 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.025 | 11.119 | 8.948 | 90.00 | 90.00 | 90.00 | -414.219 eV | 1.34% | 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.