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) | 10.251 | 14.033 | 16.019 | 90.00 | 125.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.135 | 14.093 | 15.903 | 90.00 | 125.02 | 90.00 | -1267.912 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.107 | 13.899 | 15.819 | 90.00 | 125.27 | 90.00 | -115276.756 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 10.254 | 14.037 | 16.024 | 90.00 | 125.52 | 90.00 | -1262.551 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.885 | 14.298 | 16.043 | 90.00 | 124.14 | 90.00 | -1267.751 eV | 1.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.858 | 14.159 | 15.811 | 90.00 | 123.92 | 90.00 | -115276.499 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.047 | 14.269 | 16.105 | 90.00 | 124.74 | 90.00 | -1262.284 eV | 0.77% | 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.