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) | 5.093 | 13.689 | 15.874 | 87.25 | 89.72 | 89.05 | - | - | Download CIF |
| MACE | P-1 (2) | 5.098 | 13.703 | 15.897 | 87.23 | 89.67 | 89.05 | -753.831 eV | 0.06% | Download CIF |
| MACE-OFF | P-1 (2) | 4.942 | 13.340 | 15.590 | 87.30 | 87.96 | 89.11 | -70827.512 kJ/mol | 1.39% | Download CIF |
| UMA Best | P-1 (2) | 5.096 | 13.692 | 15.890 | 87.24 | 89.65 | 89.04 | -752.966 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.160 | 12.513 | 17.500 | 90.00 | 95.73 | 90.00 | -753.568 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.922 | 12.448 | 17.161 | 90.00 | 98.02 | 90.00 | -70827.347 kJ/mol | 4.53% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.098 | 12.404 | 17.409 | 90.00 | 96.08 | 90.00 | -752.781 eV | 4.12% | 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.