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) | 10.803 | 17.664 | 8.095 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.696 | 17.455 | 7.505 | 90.00 | 90.00 | 90.00 | -1000.903 eV | 1.58% | Download CIF |
| MACE-OFF | Pna21 (33) | 10.774 | 17.818 | 7.590 | 90.00 | 90.00 | 90.00 | -112131.195 kJ/mol | 1.23% | Download CIF |
| UMA Best | Pna21 (33) | 10.810 | 17.673 | 8.096 | 90.00 | 90.00 | 90.00 | -997.354 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 10.842 | 17.486 | 7.388 | 90.00 | 90.00 | 90.00 | -1000.882 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.214 | 17.699 | 7.505 | 90.00 | 90.00 | 90.00 | -112131.093 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.200 | 17.707 | 7.843 | 90.00 | 90.00 | 90.00 | -997.244 eV | 1.17% | 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.