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) | 8.594 | 19.173 | 9.340 | 90.00 | 102.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.335 | 18.511 | 9.137 | 90.00 | 98.72 | 90.00 | -948.167 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 8.355 | 18.905 | 9.228 | 90.00 | 103.68 | 90.00 | -105714.375 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 8.585 | 19.113 | 9.317 | 90.00 | 102.59 | 90.00 | -943.372 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.361 | 18.356 | 9.181 | 90.00 | 98.95 | 90.00 | -948.219 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.273 | 18.548 | 9.285 | 90.00 | 102.85 | 90.00 | -105714.415 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.600 | 18.588 | 9.382 | 90.00 | 102.39 | 90.00 | -943.312 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.