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) | 13.585 | 7.534 | 21.045 | 90.00 | 127.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.937 | 7.179 | 19.424 | 90.00 | 125.09 | 90.00 | -1120.418 eV | 3.11% | Download CIF |
| MACE-OFF | P21/c (14) | 13.353 | 7.374 | 20.556 | 90.00 | 127.44 | 90.00 | -124902.184 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 13.468 | 7.486 | 20.805 | 90.00 | 127.53 | 90.00 | -1110.141 eV | 0.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.981 | 7.177 | 19.371 | 90.00 | 125.12 | 90.00 | -1120.424 eV | 3.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.124 | 7.322 | 19.990 | 90.00 | 127.15 | 90.00 | -124902.306 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.441 | 7.555 | 20.578 | 90.00 | 127.86 | 90.00 | -1110.146 eV | 0.61% | 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.