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 | P21212 (18) | 9.757 | 32.069 | 5.864 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | P21212 (18) | 9.757 | 32.069 | 5.864 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21212 (18) | 9.428 | 31.478 | 5.564 | 90.00 | 90.00 | 90.00 | -122404.098 kJ/mol | 1.72% | Download CIF |
| UMA | P21212 (18) | 9.731 | 32.011 | 5.847 | 90.00 | 90.00 | 90.00 | -1226.698 eV | 0.12% | Download CIF |
| GAFF+MACE | P21212 (18) | 9.757 | 32.069 | 5.864 | 90.00 | 90.00 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21212 (18) | 9.615 | 30.313 | 5.675 | 90.00 | 90.00 | 90.00 | -122403.984 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21212 (18) | 9.890 | 30.397 | 5.940 | 90.00 | 90.00 | 90.00 | -1226.489 eV | 1.31% | 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.