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) | 22.596 | 3.869 | 22.166 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 22.829 | 3.884 | 22.013 | 90.00 | 90.00 | 90.00 | -1349.825 eV | 0.35% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.244 | 3.779 | 21.898 | 90.00 | 90.00 | 90.00 | -145600.143 kJ/mol | 0.85% | Download CIF |
| UMA Best | Pna21 (33) | 22.603 | 3.872 | 22.174 | 90.00 | 90.00 | 90.00 | -1344.988 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 23.005 | 3.848 | 21.973 | 90.00 | 90.00 | 90.00 | -1349.865 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 21.798 | 3.862 | 21.993 | 90.00 | 90.00 | 90.00 | -145600.113 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Pna21 (33) | 22.220 | 3.996 | 22.295 | 90.00 | 90.00 | 90.00 | -1344.732 eV | 0.92% | 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.