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) | 8.111 | 14.965 | 16.276 | 90.00 | 104.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.218 | 14.306 | 15.968 | 90.00 | 103.78 | 90.00 | -1238.326 eV | 1.37% | Download CIF |
| MACE-OFF | P21/c (14) | 8.029 | 14.434 | 16.318 | 90.00 | 108.40 | 90.00 | -147129.694 kJ/mol | 1.13% | Download CIF |
| UMA Best | P21/c (14) | 8.112 | 14.957 | 16.288 | 90.00 | 104.87 | 90.00 | -1236.303 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.197 | 14.282 | 15.921 | 90.00 | 104.20 | 90.00 | -1238.365 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.984 | 14.367 | 16.332 | 90.00 | 108.59 | 90.00 | -147129.689 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.982 | 14.600 | 16.508 | 90.00 | 106.20 | 90.00 | -1236.242 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.