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 | Pna21 (33) | 11.144 | 5.933 | 10.965 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.023 | 5.431 | 11.335 | 90.00 | 90.00 | 90.00 | -436.984 eV | 2.15% | Download CIF |
| MACE-OFF Best | Pna21 (33) | 11.212 | 5.946 | 10.990 | 90.00 | 90.00 | 90.00 | -81130.093 kJ/mol | 0.18% | Download CIF |
| UMA | Pna21 (33) | 11.134 | 5.982 | 11.228 | 90.00 | 90.00 | 90.00 | -433.133 eV | 0.55% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.106 | 5.451 | 11.405 | 90.00 | 90.00 | 90.00 | -436.995 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.236 | 5.972 | 11.863 | 90.00 | 90.00 | 90.00 | -81130.099 kJ/mol | 1.61% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.222 | 6.039 | 11.239 | 90.00 | 90.00 | 90.00 | -433.053 eV | 0.83% | 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.