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) | 10.853 | 25.910 | 13.296 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pccn (56) | 10.890 | 27.107 | 13.049 | 90.00 | 90.00 | 90.00 | -2525.204 eV | 1.14% | Download CIF |
| MACE-OFF | Pccn (56) | 10.540 | 25.024 | 13.038 | 90.00 | 90.00 | 90.00 | -253940.076 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pccn (56) | 10.854 | 25.911 | 13.298 | 90.00 | 90.00 | 90.00 | -2517.244 eV | 0.01% | Download CIF |
| GAFF+MACE | Pccn (56) | 9.760 | 29.011 | 12.953 | 90.00 | 90.00 | 90.00 | -2524.063 eV | 4.10% | Download CIF |
| GAFF+MACE-OFF | Pccn (56) | 10.052 | 26.383 | 12.991 | 90.00 | 90.00 | 90.00 | -253939.909 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | Pccn (56) | 9.930 | 27.627 | 13.236 | 90.00 | 90.00 | 90.00 | -2516.602 eV | 2.60% | 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.