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) | 9.130 | 16.644 | 20.203 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 9.018 | 16.272 | 19.763 | 90.00 | 90.00 | 90.00 | -2058.854 eV | 0.94% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.938 | 16.297 | 19.660 | 90.00 | 90.00 | 90.00 | -210157.011 kJ/mol | 1.15% | Download CIF |
| UMA Best | Pna21 (33) | 9.083 | 16.652 | 20.087 | 90.00 | 90.00 | 90.00 | -2052.727 eV | 0.19% | Download CIF |
| GAFF+MACE | Pna21 (33) | 8.945 | 16.081 | 20.148 | 90.00 | 90.00 | 90.00 | -2058.868 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 8.872 | 16.188 | 20.395 | 90.00 | 90.00 | 90.00 | -210156.825 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | Pna21 (33) | 8.937 | 16.302 | 20.588 | 90.00 | 90.00 | 90.00 | -2052.693 eV | 1.01% | 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.