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 | C2/c (15) | 32.269 | 7.332 | 20.653 | 90.00 | 124.02 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.517 | 7.258 | 20.392 | 90.00 | 125.14 | 90.00 | -2752.648 eV | 0.87% | Download CIF |
| MACE-OFF | C2/c (15) | 32.101 | 7.200 | 20.169 | 90.00 | 123.55 | 90.00 | -318926.965 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 32.273 | 7.333 | 20.655 | 90.00 | 124.02 | 90.00 | -2738.713 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.357 | 7.016 | 21.305 | 90.00 | 126.84 | 90.00 | -2752.448 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.619 | 6.934 | 20.612 | 90.00 | 124.91 | 90.00 | -318926.682 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.884 | 7.077 | 21.311 | 90.00 | 125.78 | 90.00 | -2738.482 eV | 1.59% | 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.