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) | 8.652 | 31.680 | 8.771 | 90.00 | 106.94 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.415 | 31.332 | 8.269 | 90.00 | 107.27 | 90.00 | -1507.701 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 8.460 | 31.002 | 8.496 | 90.00 | 107.90 | 90.00 | -160245.394 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 8.607 | 31.620 | 8.708 | 90.00 | 107.67 | 90.00 | -1500.630 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.597 | 31.018 | 8.311 | 90.00 | 108.69 | 90.00 | -1507.314 eV | 1.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.466 | 30.685 | 8.364 | 90.00 | 108.70 | 90.00 | -160245.651 kJ/mol | 1.82% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.591 | 31.409 | 8.554 | 90.00 | 108.12 | 90.00 | -1500.673 eV | 0.78% | 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.