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) | 5.392 | 19.514 | 13.035 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 5.368 | 19.236 | 12.822 | 90.00 | 90.00 | 90.00 | -904.730 eV | 0.58% | Download CIF |
| MACE-OFF | Pna21 (33) | 5.297 | 18.991 | 13.066 | 90.00 | 90.00 | 90.00 | -131633.162 kJ/mol | 0.78% | Download CIF |
| UMA Best | Pna21 (33) | 5.396 | 19.521 | 13.050 | 90.00 | 90.00 | 90.00 | -901.187 eV | 0.04% | Download CIF |
| GAFF+MACE | Pna21 (33) | 5.705 | 17.972 | 12.847 | 90.00 | 90.00 | 90.00 | -904.819 eV | 2.52% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 5.237 | 19.109 | 13.074 | 90.00 | 90.00 | 90.00 | -131633.161 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 5.276 | 19.913 | 13.193 | 90.00 | 90.00 | 90.00 | -901.122 eV | 0.90% | 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.