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) | 8.645 | 7.054 | 12.208 | 90.00 | 97.99 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.307 | 6.925 | 11.883 | 90.00 | 98.87 | 90.00 | -488.830 eV | 1.48% | Download CIF |
| MACE-OFF | P21 (4) | 8.484 | 6.902 | 11.940 | 90.00 | 97.58 | 90.00 | -63084.834 kJ/mol | 1.07% | Download CIF |
| UMA Best | P21 (4) | 8.674 | 7.084 | 12.258 | 90.00 | 97.92 | 90.00 | -487.350 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 8.267 | 6.956 | 11.958 | 90.00 | 97.30 | 90.00 | -488.762 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.457 | 6.991 | 12.092 | 90.00 | 97.05 | 90.00 | -63084.684 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | P21 (4) | 8.538 | 7.193 | 12.482 | 90.00 | 96.52 | 90.00 | -487.212 eV | 1.04% | 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.