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) | 15.260 | 12.071 | 19.113 | 90.00 | 117.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.756 | 11.689 | 18.106 | 90.00 | 116.50 | 90.00 | -1955.388 eV | 2.05% | Download CIF |
| MACE-OFF | P21/c (14) | 15.243 | 11.877 | 18.833 | 90.00 | 118.17 | 90.00 | -324495.708 kJ/mol | 0.59% | Download CIF |
| UMA Best | P21/c (14) | 15.328 | 12.118 | 19.240 | 90.00 | 117.57 | 90.00 | -1926.274 eV | 0.25% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.756 | 11.696 | 18.089 | 90.00 | 116.85 | 90.00 | -1955.389 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.248 | 11.927 | 18.788 | 90.00 | 118.81 | 90.00 | -324495.708 kJ/mol | 0.61% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.442 | 12.216 | 19.444 | 90.00 | 119.65 | 90.00 | -1926.123 eV | 0.88% | 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.