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 | P-1 (2) | 7.841 | 7.920 | 13.896 | 85.04 | 82.77 | 65.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.853 | 8.072 | 13.595 | 83.88 | 78.09 | 65.28 | -513.307 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 7.710 | 7.761 | 13.710 | 85.91 | 82.48 | 65.32 | -68085.161 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 7.846 | 7.932 | 13.947 | 85.24 | 82.82 | 65.90 | -510.993 eV | 0.12% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.603 | 8.167 | 13.435 | 84.82 | 78.36 | 65.99 | -513.270 eV | 2.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.691 | 8.200 | 12.861 | 90.32 | 96.60 | 111.30 | -68085.111 kJ/mol | 8.12% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.777 | 7.982 | 14.073 | 84.59 | 81.94 | 67.38 | -510.872 eV | 0.74% | 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.