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/c (14) | 18.072 | 13.045 | 14.646 | 90.00 | 113.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.670 | 12.738 | 14.771 | 90.00 | 113.27 | 90.00 | -2046.280 eV | 0.92% | Download CIF |
| MACE-OFF | P21/c (14) | 17.537 | 12.583 | 14.416 | 90.00 | 111.72 | 90.00 | -227471.707 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 18.069 | 13.043 | 14.644 | 90.00 | 113.09 | 90.00 | -2039.504 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.953 | 12.660 | 15.009 | 90.00 | 113.31 | 90.00 | -2046.757 eV | 1.96% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.251 | 12.680 | 14.464 | 90.00 | 112.26 | 90.00 | -227471.932 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.017 | 12.977 | 14.560 | 90.00 | 112.92 | 90.00 | -2039.509 eV | 0.25% | 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.