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) | 8.085 | 20.378 | 11.137 | 90.00 | 96.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.062 | 20.316 | 11.070 | 90.00 | 96.96 | 90.00 | -1213.606 eV | 0.27% | Download CIF |
| MACE-OFF | P21/c (14) | 8.056 | 19.884 | 10.820 | 90.00 | 92.59 | 90.00 | -148866.551 kJ/mol | 1.27% | Download CIF |
| UMA Best | P21/c (14) | 8.084 | 20.356 | 11.134 | 90.00 | 96.23 | 90.00 | -1208.999 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.012 | 20.220 | 11.289 | 90.00 | 101.93 | 90.00 | -1213.556 eV | 1.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.089 | 19.797 | 10.814 | 90.00 | 98.69 | 90.00 | -148866.362 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.107 | 19.877 | 11.196 | 90.00 | 99.55 | 90.00 | -1208.817 eV | 0.85% | 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.