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) | 6.939 | 23.617 | 13.475 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 7.422 | 22.940 | 13.148 | 90.00 | 90.00 | 90.00 | -1522.378 eV | 2.04% | Download CIF |
| MACE-OFF | Pccn (56) | 6.763 | 23.577 | 13.124 | 90.00 | 90.00 | 90.00 | -182229.755 kJ/mol | 0.89% | Download CIF |
| UMA Best | Pccn (56) | 7.049 | 23.646 | 13.451 | 90.00 | 90.00 | 90.00 | -1516.102 eV | 0.31% | Download CIF |
| GAFF+MACE | Pccn (56) | 7.432 | 22.879 | 13.149 | 90.00 | 90.00 | 90.00 | -1522.397 eV | 2.11% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 6.811 | 23.331 | 13.089 | 90.00 | 90.00 | 90.00 | -182229.693 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | Pccn (56) | 7.078 | 23.576 | 13.377 | 90.00 | 90.00 | 90.00 | -1516.045 eV | 0.48% | 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.