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) | 6.303 | 20.707 | 9.178 | 90.00 | 132.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.408 | 18.759 | 9.086 | 90.00 | 133.49 | 90.00 | -574.660 eV | 2.15% | Download CIF |
| MACE-OFF | P21/c (14) | 6.019 | 21.318 | 9.149 | 90.00 | 130.29 | 90.00 | -66341.067 kJ/mol | 1.46% | Download CIF |
| UMA | P21/c (14) | 6.189 | 21.216 | 9.520 | 90.00 | 129.88 | 90.00 | -572.644 eV | 1.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.212 | 18.385 | 9.072 | 90.00 | 128.47 | 90.00 | -574.900 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.998 | 22.223 | 8.645 | 90.00 | 131.45 | 90.00 | -66341.466 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.258 | 20.889 | 9.418 | 90.00 | 130.49 | 90.00 | -572.684 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.