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) | 17.819 | 11.955 | 28.145 | 90.00 | 111.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.745 | 11.331 | 29.191 | 90.00 | 113.17 | 90.00 | -3855.645 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 17.522 | 11.849 | 27.779 | 90.00 | 110.83 | 90.00 | -436161.250 kJ/mol | 0.74% | Download CIF |
| UMA Best | P21/c (14) | 18.011 | 11.908 | 28.350 | 90.00 | 112.30 | 90.00 | -3837.332 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.429 | 11.402 | 29.221 | 90.00 | 112.85 | 90.00 | -3855.545 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.360 | 11.801 | 27.660 | 90.00 | 109.76 | 90.00 | -436161.306 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.996 | 11.832 | 28.340 | 90.00 | 111.99 | 90.00 | -3837.183 eV | 0.46% | 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.