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) | 5.977 | 17.987 | 16.998 | 90.00 | 105.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.804 | 17.935 | 16.921 | 90.00 | 105.44 | 90.00 | -1192.844 eV | 0.64% | Download CIF |
| MACE-OFF | P21/c (14) | 5.848 | 17.641 | 16.773 | 90.00 | 106.34 | 90.00 | -116940.464 kJ/mol | 1.02% | Download CIF |
| UMA Best | P21/c (14) | 5.978 | 17.992 | 17.003 | 90.00 | 105.10 | 90.00 | -1188.298 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.713 | 18.380 | 16.990 | 90.00 | 105.56 | 90.00 | -1192.765 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.801 | 17.926 | 16.731 | 90.00 | 106.66 | 90.00 | -116940.437 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.873 | 18.320 | 17.156 | 90.00 | 106.04 | 90.00 | -1188.052 eV | 0.84% | 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.