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) | 13.830 | 13.188 | 8.201 | 90.00 | 105.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.763 | 13.642 | 7.999 | 90.00 | 106.79 | 90.00 | -991.605 eV | 1.15% | Download CIF |
| MACE-OFF | P21/c (14) | 13.591 | 12.855 | 8.139 | 90.00 | 105.51 | 90.00 | -108108.231 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 13.836 | 13.192 | 8.206 | 90.00 | 105.88 | 90.00 | -988.372 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.740 | 13.633 | 8.015 | 90.00 | 105.63 | 90.00 | -991.598 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.943 | 12.671 | 8.072 | 90.00 | 105.35 | 90.00 | -108108.120 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.287 | 12.948 | 8.102 | 90.00 | 105.80 | 90.00 | -988.274 eV | 1.06% | 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.