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) | 8.179 | 23.616 | 8.873 | 90.00 | 109.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.105 | 23.216 | 8.940 | 90.00 | 109.74 | 90.00 | -1086.227 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 8.196 | 23.336 | 8.794 | 90.00 | 110.76 | 90.00 | -128651.564 kJ/mol | 0.52% | Download CIF |
| UMA Best | P21/c (14) | 8.182 | 23.625 | 8.876 | 90.00 | 109.24 | 90.00 | -1083.142 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.161 | 22.690 | 9.044 | 90.00 | 109.03 | 90.00 | -1086.200 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.294 | 22.304 | 8.964 | 90.00 | 109.28 | 90.00 | -128651.434 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.389 | 22.240 | 9.070 | 90.00 | 107.23 | 90.00 | -1083.016 eV | 1.95% | 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.