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 | P212121 (19) | 7.023 | 11.402 | 22.047 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.737 | 11.142 | 22.345 | 90.00 | 90.00 | 90.00 | -1163.421 eV | 1.29% | Download CIF |
| MACE-OFF | P212121 (19) | 6.950 | 11.274 | 21.409 | 90.00 | 90.00 | 90.00 | -136119.428 kJ/mol | 0.84% | Download CIF |
| UMA Best | P212121 (19) | 7.027 | 11.404 | 22.052 | 90.00 | 90.00 | 90.00 | -1159.002 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.930 | 11.194 | 22.207 | 90.00 | 90.00 | 90.00 | -1163.133 eV | 0.65% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.048 | 11.330 | 21.271 | 90.00 | 90.00 | 90.00 | -136119.360 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P212121 (19) | 7.060 | 11.452 | 21.771 | 90.00 | 90.00 | 90.00 | -1158.905 eV | 0.37% | 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.