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 (4) | 5.961 | 18.297 | 9.381 | 90.00 | 102.96 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 5.680 | 17.897 | 9.331 | 90.00 | 100.87 | 90.00 | -644.327 eV | 1.43% | Download CIF |
| MACE-OFF | P21 (4) | 5.880 | 17.722 | 9.271 | 90.00 | 103.34 | 90.00 | -76457.269 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21 (4) | 5.963 | 18.311 | 9.383 | 90.00 | 102.96 | 90.00 | -641.162 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 5.917 | 17.496 | 9.369 | 90.00 | 100.22 | 90.00 | -644.207 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.894 | 17.144 | 9.489 | 90.00 | 102.72 | 90.00 | -76457.167 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21 (4) | 5.997 | 17.493 | 9.673 | 90.00 | 102.58 | 90.00 | -640.836 eV | 1.39% | 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.