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) | 7.618 | 7.988 | 24.389 | 90.00 | 99.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.668 | 8.431 | 24.304 | 90.00 | 99.56 | 90.00 | -1031.122 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 7.875 | 7.806 | 22.378 | 90.00 | 95.05 | 90.00 | -101910.879 kJ/mol | 2.71% | Download CIF |
| UMA | P21/c (14) | 7.626 | 8.216 | 23.935 | 90.00 | 99.18 | 90.00 | -1027.187 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.415 | 7.893 | 25.409 | 90.00 | 98.53 | 90.00 | -1033.158 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.489 | 7.496 | 24.820 | 90.00 | 98.32 | 90.00 | -101912.457 kJ/mol | 1.70% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 7.539 | 7.861 | 24.808 | 90.00 | 98.88 | 90.00 | -1029.766 eV | 0.77% | 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.