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) | 6.929 | 10.101 | 18.232 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 6.808 | 9.913 | 18.365 | 90.00 | 90.00 | 90.00 | -806.494 eV | 0.72% | Download CIF |
| MACE-OFF | P212121 (19) | 6.857 | 10.413 | 18.244 | 90.00 | 90.00 | 90.00 | -144933.217 kJ/mol | 0.70% | Download CIF |
| UMA | P212121 (19) | 6.990 | 10.292 | 18.355 | 90.00 | 90.00 | 90.00 | -804.084 eV | 0.57% | Download CIF |
| GAFF+MACE | P212121 (19) | 6.870 | 9.988 | 18.315 | 90.00 | 90.00 | 90.00 | -806.498 eV | 0.40% | Download CIF |
| GAFF+MACE-OFF Best | P212121 (19) | 6.866 | 10.084 | 18.221 | 90.00 | 90.00 | 90.00 | -144933.009 kJ/mol | 0.19% | Download CIF |
| GAFF+UMA | P212121 (19) | 6.907 | 10.517 | 18.132 | 90.00 | 90.00 | 90.00 | -803.966 eV | 0.83% | 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.