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) | 7.504 | 10.355 | 12.139 | 99.95 | 91.75 | 97.08 | - | - | Download CIF |
| MACE | P-1 (2) | 7.287 | 10.605 | 12.398 | 102.85 | 94.91 | 90.34 | -638.900 eV | 2.43% | Download CIF |
| MACE-OFF | P-1 (2) | 7.331 | 10.266 | 12.027 | 99.93 | 90.33 | 96.96 | -80837.740 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 7.520 | 10.382 | 12.167 | 99.99 | 91.71 | 97.12 | -636.878 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.898 | 10.616 | 11.746 | 96.09 | 92.41 | 102.19 | -638.450 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.618 | 10.479 | 11.804 | 98.43 | 90.90 | 98.71 | -80837.442 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.930 | 10.566 | 11.909 | 97.99 | 92.12 | 99.30 | -636.604 eV | 2.02% | 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.