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) | 13.895 | 12.241 | 27.007 | 90.00 | 109.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.334 | 11.765 | 25.934 | 90.00 | 110.30 | 90.00 | -2970.342 eV | 1.91% | Download CIF |
| MACE-OFF | P21/c (14) | 13.648 | 12.225 | 26.461 | 90.00 | 109.60 | 90.00 | -378920.940 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 13.900 | 12.245 | 27.016 | 90.00 | 109.49 | 90.00 | -2962.060 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.948 | 11.594 | 26.220 | 90.00 | 113.23 | 90.00 | -2971.766 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.678 | 12.274 | 26.635 | 90.00 | 111.09 | 90.00 | -378920.632 kJ/mol | 0.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.052 | 12.255 | 27.098 | 90.00 | 109.83 | 90.00 | -2961.882 eV | 0.29% | 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.