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) | 3.847 | 15.046 | 7.422 | 90.00 | 94.48 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 3.806 | 14.740 | 7.316 | 90.00 | 94.08 | 90.00 | -267.495 eV | 0.79% | Download CIF |
| MACE-OFF | P21 (4) | 3.775 | 14.970 | 7.345 | 90.00 | 94.35 | 90.00 | -34174.326 kJ/mol | 0.58% | Download CIF |
| UMA Best | P21 (4) | 3.849 | 15.062 | 7.434 | 90.00 | 94.58 | 90.00 | -266.482 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.705 | 15.678 | 5.697 | 90.00 | 105.67 | 90.00 | -267.320 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.048 | 15.998 | 5.199 | 90.00 | 103.12 | 90.00 | -34174.180 kJ/mol | 12.05% | Download CIF |
| GAFF+UMA | P21 (4) | 4.787 | 16.305 | 5.692 | 90.00 | 103.79 | 90.00 | -266.266 eV | 10.21% | 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.