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) | 10.485 | 11.465 | 20.714 | 90.00 | 108.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.119 | 11.881 | 20.117 | 90.00 | 109.15 | 90.00 | -1582.481 eV | 1.72% | Download CIF |
| MACE-OFF | P21/c (14) | 10.332 | 10.909 | 20.364 | 90.00 | 108.74 | 90.00 | -198625.566 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21/c (14) | 10.489 | 11.466 | 20.722 | 90.00 | 108.59 | 90.00 | -1576.082 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.236 | 12.393 | 19.101 | 90.00 | 109.14 | 90.00 | -1582.443 eV | 3.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.328 | 11.282 | 19.619 | 90.00 | 108.59 | 90.00 | -198625.566 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.818 | 12.280 | 18.846 | 90.00 | 108.48 | 90.00 | -1575.556 eV | 3.23% | 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.