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) | 8.013 | 7.602 | 31.046 | 90.00 | 99.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.301 | 7.509 | 29.110 | 90.00 | 94.92 | 90.00 | -1233.531 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 7.640 | 6.955 | 28.964 | 90.00 | 98.09 | 90.00 | -139829.811 kJ/mol | 3.40% | Download CIF |
| UMA Best | P21/c (14) | 7.999 | 7.593 | 30.995 | 90.00 | 99.11 | 90.00 | -1226.336 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.323 | 7.520 | 29.041 | 90.00 | 94.70 | 90.00 | -1233.543 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.746 | 7.395 | 30.239 | 90.00 | 100.13 | 90.00 | -141377.982 kJ/mol | 1.54% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.918 | 7.550 | 30.815 | 90.00 | 99.39 | 90.00 | -1226.357 eV | 0.47% | 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.