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 | P212121 (19) | 6.191 | 14.156 | 15.768 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.448 | 13.919 | 15.215 | 90.00 | 90.00 | 90.00 | -938.509 eV | 1.56% | Download CIF |
| MACE-OFF | P212121 (19) | 6.181 | 13.585 | 15.736 | 90.00 | 90.00 | 90.00 | -107851.332 kJ/mol | 0.73% | Download CIF |
| UMA Best | P212121 (19) | 6.193 | 14.156 | 15.773 | 90.00 | 90.00 | 90.00 | -933.636 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.623 | 13.471 | 15.198 | 90.00 | 90.00 | 90.00 | -938.529 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 6.488 | 12.760 | 16.030 | 90.00 | 90.00 | 90.00 | -107851.325 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.599 | 13.011 | 16.044 | 90.00 | 90.00 | 90.00 | -933.364 eV | 2.74% | 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.