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) | 13.553 | 7.107 | 12.656 | 90.00 | 107.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.561 | 7.131 | 12.390 | 90.00 | 107.82 | 90.00 | -800.774 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 13.573 | 6.526 | 11.396 | 90.00 | 97.52 | 90.00 | -86342.416 kJ/mol | 4.01% | Download CIF |
| UMA Best | P21/c (14) | 13.543 | 7.111 | 12.655 | 90.00 | 107.85 | 90.00 | -796.944 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.525 | 7.189 | 12.281 | 90.00 | 107.51 | 90.00 | -800.723 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.874 | 6.814 | 12.223 | 90.00 | 108.84 | 90.00 | -87204.171 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.438 | 7.152 | 12.642 | 90.00 | 107.72 | 90.00 | -796.914 eV | 0.28% | 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.