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 (4) | 4.051 | 12.076 | 12.771 | 90.00 | 90.29 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.031 | 11.987 | 12.733 | 90.00 | 90.14 | 90.00 | -428.316 eV | 0.27% | Download CIF |
| MACE-OFF | P21 (4) | 4.059 | 11.660 | 12.833 | 90.00 | 92.42 | 90.00 | -55829.597 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21 (4) | 4.054 | 12.090 | 12.790 | 90.00 | 90.30 | 90.00 | -426.615 eV | 0.06% | Download CIF |
| GAFF+MACE | P21 (4) | 4.022 | 11.919 | 12.781 | 90.00 | 91.05 | 90.00 | -428.328 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 4.119 | 11.488 | 12.875 | 90.00 | 93.25 | 90.00 | -55829.618 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21 (4) | 4.041 | 12.020 | 12.892 | 90.00 | 91.15 | 90.00 | -426.585 eV | 0.36% | 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.