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) | 26.618 | 15.497 | 9.320 | 90.00 | 97.76 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.243 | 15.820 | 9.438 | 90.00 | 97.69 | 90.00 | -2421.619 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 25.683 | 15.458 | 9.720 | 90.00 | 96.93 | 90.00 | -408604.595 kJ/mol | 1.42% | Download CIF |
| UMA Best | C2/c (15) | 27.234 | 15.639 | 9.372 | 90.00 | 97.34 | 90.00 | -2412.727 eV | 0.67% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.369 | 15.842 | 9.373 | 90.00 | 98.17 | 90.00 | -2421.618 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.684 | 15.683 | 9.582 | 90.00 | 97.37 | 90.00 | -408604.466 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.364 | 15.714 | 9.382 | 90.00 | 97.90 | 90.00 | -2412.708 eV | 0.82% | 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.