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 | Pccn (56) | 7.099 | 23.845 | 13.539 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.414 | 23.000 | 13.149 | 90.00 | 90.00 | 90.00 | -1522.351 eV | 1.81% | Download CIF |
| MACE-OFF | Pccn (56) | 6.734 | 23.758 | 13.141 | 90.00 | 90.00 | 90.00 | -182229.792 kJ/mol | 1.41% | Download CIF |
| UMA | Pccn (56) | 7.054 | 23.758 | 13.384 | 90.00 | 90.00 | 90.00 | -1516.102 eV | 0.36% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.421 | 22.935 | 13.150 | 90.00 | 90.00 | 90.00 | -1522.383 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.798 | 23.415 | 13.094 | 90.00 | 90.00 | 90.00 | -182229.712 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA Best | Pccn (56) | 7.085 | 23.691 | 13.368 | 90.00 | 90.00 | 90.00 | -1515.934 eV | 0.35% | 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.