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) | 14.217 | 4.789 | 10.152 | 90.00 | 91.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.650 | 4.980 | 9.157 | 90.00 | 95.85 | 90.00 | -497.197 eV | 3.37% | Download CIF |
| MACE-OFF | P21/c (14) | 14.153 | 4.595 | 10.004 | 90.00 | 91.93 | 90.00 | -55749.396 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 14.227 | 4.791 | 10.157 | 90.00 | 91.46 | 90.00 | -494.703 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.171 | 5.938 | 8.542 | 90.00 | 95.44 | 90.00 | -496.197 eV | 8.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.742 | 6.610 | 8.194 | 90.00 | 95.96 | 90.00 | -55749.214 kJ/mol | 11.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.840 | 6.786 | 8.530 | 90.00 | 96.84 | 90.00 | -494.489 eV | 11.73% | 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.