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) | 8.175 | 8.489 | 14.504 | 98.96 | 101.68 | 98.70 | - | - | Download CIF |
| MACE | P-1 (2) | 8.220 | 8.433 | 14.095 | 100.65 | 102.50 | 98.35 | -630.414 eV | 0.94% | Download CIF |
| MACE-OFF | P-1 (2) | 7.954 | 8.345 | 14.222 | 98.69 | 102.08 | 98.55 | -74491.700 kJ/mol | 1.13% | Download CIF |
| UMA Best | P-1 (2) | 8.176 | 8.493 | 14.516 | 98.96 | 101.67 | 98.65 | -630.044 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.328 | 8.917 | 13.120 | 98.02 | 105.98 | 97.55 | -630.431 eV | 3.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.362 | 8.522 | 13.517 | 103.84 | 97.82 | 98.48 | -74491.482 kJ/mol | 2.41% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.602 | 8.683 | 13.517 | 103.22 | 98.57 | 99.14 | -629.888 eV | 3.11% | 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.