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 | P21 (4) | 6.208 | 12.990 | 6.773 | 90.00 | 91.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.047 | 12.586 | 6.542 | 90.00 | 93.25 | 90.00 | -346.092 eV | 1.65% | Download CIF |
| MACE-OFF | P21 (4) | 5.818 | 12.672 | 6.948 | 90.00 | 93.31 | 90.00 | -46584.993 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21 (4) | 6.161 | 12.900 | 6.751 | 90.00 | 91.69 | 90.00 | -344.658 eV | 0.31% | Download CIF |
| GAFF+MACE | P21 (4) | 6.259 | 12.298 | 6.417 | 90.00 | 93.56 | 90.00 | -346.109 eV | 2.06% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.867 | 12.623 | 6.916 | 90.00 | 93.51 | 90.00 | -46584.988 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21 (4) | 6.274 | 12.564 | 6.752 | 90.00 | 92.67 | 90.00 | -344.654 eV | 0.85% | 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.