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) | 6.219 | 17.263 | 9.928 | 90.00 | 120.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.156 | 17.605 | 9.725 | 90.00 | 120.83 | 90.00 | -508.207 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 6.084 | 16.394 | 9.730 | 90.00 | 121.71 | 90.00 | -100338.336 kJ/mol | 1.60% | Download CIF |
| UMA Best | P21/c (14) | 6.220 | 17.272 | 9.935 | 90.00 | 120.92 | 90.00 | -504.870 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.900 | 18.185 | 8.765 | 90.00 | 118.15 | 90.00 | -508.445 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.910 | 17.424 | 9.225 | 90.00 | 122.34 | 90.00 | -100338.294 kJ/mol | 2.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.139 | 18.087 | 9.598 | 90.00 | 122.86 | 90.00 | -504.743 eV | 1.74% | 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.