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 | P21/c (14) | 3.820 | 13.431 | 18.154 | 90.00 | 100.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.963 | 12.754 | 18.437 | 90.00 | 102.34 | 90.00 | -605.463 eV | 1.92% | Download CIF |
| MACE-OFF Best | P21/c (14) | 3.758 | 13.396 | 17.870 | 90.00 | 99.60 | 90.00 | -83878.162 kJ/mol | 0.63% | Download CIF |
| UMA | P21/c (14) | 3.969 | 13.477 | 18.392 | 90.00 | 101.78 | 90.00 | -604.606 eV | 1.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.041 | 12.709 | 18.245 | 90.00 | 102.39 | 90.00 | -605.470 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.778 | 13.347 | 17.789 | 90.00 | 99.41 | 90.00 | -83878.156 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.989 | 13.311 | 18.398 | 90.00 | 100.97 | 90.00 | -604.543 eV | 1.18% | 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.