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 (4) | 12.500 | 7.007 | 16.676 | 90.00 | 96.87 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.857 | 6.933 | 16.451 | 90.00 | 96.15 | 90.00 | -1038.197 eV | 0.95% | Download CIF |
| MACE-OFF | P21 (4) | 12.172 | 6.855 | 16.484 | 90.00 | 95.84 | 90.00 | -110541.036 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 12.524 | 7.016 | 16.700 | 90.00 | 96.86 | 90.00 | -1032.796 eV | 0.08% | Download CIF |
| GAFF+MACE | P21 (4) | 12.850 | 6.933 | 16.414 | 90.00 | 95.72 | 90.00 | -1038.198 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.173 | 6.865 | 16.571 | 90.00 | 95.02 | 90.00 | -110541.000 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21 (4) | 12.589 | 7.030 | 16.661 | 90.00 | 95.51 | 90.00 | -1032.760 eV | 0.31% | 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.