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 | P-1 (2) | 10.698 | 10.939 | 12.091 | 71.46 | 70.31 | 62.94 | - | - | Download CIF |
| MACE | P-1 (2) | 10.399 | 10.675 | 12.114 | 66.53 | 69.20 | 64.98 | -723.078 eV | 1.65% | Download CIF |
| MACE-OFF | P-1 (2) | 10.501 | 10.522 | 11.767 | 71.86 | 73.83 | 61.55 | -87916.921 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 10.703 | 10.945 | 12.096 | 71.46 | 70.32 | 62.94 | -720.804 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.046 | 10.747 | 11.381 | 68.60 | 75.14 | 63.49 | -723.139 eV | 3.05% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.348 | 10.715 | 11.591 | 70.75 | 75.19 | 62.43 | -87916.902 kJ/mol | 2.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.547 | 11.035 | 11.679 | 68.65 | 74.44 | 64.19 | -720.677 eV | 1.71% | 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.