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) | 12.319 | 9.973 | 25.009 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 12.134 | 10.127 | 24.731 | 90.00 | 90.00 | 90.00 | -2154.007 eV | 0.69% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.992 | 9.870 | 24.921 | 90.00 | 90.00 | 90.00 | -253546.089 kJ/mol | 0.67% | Download CIF |
| UMA Best | Pna21 (33) | 12.328 | 9.997 | 25.046 | 90.00 | 90.00 | 90.00 | -2142.462 eV | 0.08% | Download CIF |
| GAFF+MACE | Pna21 (33) | 12.217 | 9.908 | 24.693 | 90.00 | 90.00 | 90.00 | -2154.083 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 12.021 | 9.773 | 25.142 | 90.00 | 90.00 | 90.00 | -253546.072 kJ/mol | 0.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.148 | 10.008 | 25.481 | 90.00 | 90.00 | 90.00 | -2142.170 eV | 0.61% | 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.