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) | 10.501 | 11.319 | 11.646 | 91.07 | 98.45 | 104.10 | - | - | Download CIF |
| MACE | P-1 (2) | 10.570 | 11.187 | 11.761 | 91.86 | 106.15 | 98.45 | -897.960 eV | 1.78% | Download CIF |
| MACE-OFF | P-1 (2) | 10.352 | 11.148 | 11.448 | 92.24 | 98.89 | 103.44 | -92695.006 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 10.448 | 11.293 | 11.593 | 91.53 | 98.42 | 104.09 | -896.145 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.398 | 11.514 | 11.560 | 92.52 | 106.71 | 98.45 | -897.788 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.176 | 11.020 | 11.642 | 93.02 | 99.01 | 103.80 | -92695.064 kJ/mol | 1.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.316 | 11.231 | 11.822 | 91.90 | 98.60 | 104.62 | -896.089 eV | 0.81% | 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.