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) | 3.889 | 7.137 | 28.604 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 3.880 | 7.011 | 27.873 | 90.00 | 90.00 | 90.00 | -530.945 eV | 0.76% | Download CIF |
| MACE-OFF | P212121 (19) | 3.864 | 7.045 | 27.832 | 90.00 | 90.00 | 90.00 | -71977.776 kJ/mol | 0.77% | Download CIF |
| UMA Best | P212121 (19) | 3.892 | 7.103 | 28.586 | 90.00 | 90.00 | 90.00 | -529.273 eV | 0.11% | Download CIF |
| GAFF+MACE | P212121 (19) | 3.872 | 7.041 | 27.718 | 90.00 | 90.00 | 90.00 | -530.937 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 3.780 | 7.106 | 27.872 | 90.00 | 90.00 | 90.00 | -71977.767 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P212121 (19) | 3.754 | 7.133 | 28.395 | 90.00 | 90.00 | 90.00 | -529.271 eV | 0.71% | 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.