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) | 20.206 | 8.852 | 22.032 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.194 | 8.845 | 22.025 | 90.00 | 94.83 | 90.00 | -2708.111 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 19.867 | 8.727 | 21.850 | 90.00 | 94.71 | 90.00 | -307694.574 kJ/mol | 0.67% | Download CIF |
| UMA Best | P21/c (14) | 20.210 | 8.854 | 22.037 | 90.00 | 94.90 | 90.00 | -2694.711 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.343 | 8.826 | 20.028 | 90.00 | 130.06 | 90.00 | -1353.898 eV | 9.66% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.135 | 8.770 | 19.730 | 90.00 | 129.68 | 90.00 | -153847.289 kJ/mol | 10.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.355 | 8.892 | 20.126 | 90.00 | 129.93 | 90.00 | -1347.219 eV | 9.59% | 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.