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) | 6.824 | 10.610 | 12.667 | 90.00 | 105.94 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 6.824 | 10.610 | 12.667 | 90.00 | 105.94 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 6.693 | 10.608 | 12.726 | 90.00 | 106.31 | 90.00 | -119822.391 kJ/mol | 0.43% | Download CIF |
| UMA | P21/c (14) | 6.985 | 10.842 | 12.961 | 90.00 | 106.21 | 90.00 | -532.880 eV | 1.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.824 | 10.610 | 12.667 | 90.00 | 105.94 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.615 | 11.171 | 12.594 | 90.00 | 105.09 | 90.00 | -119822.289 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21 (4) | 7.003 | 10.973 | 12.791 | 90.00 | 105.19 | 90.00 | -532.842 eV | 1.24% | 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.