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) | 5.885 | 9.113 | 11.607 | 104.28 | 93.01 | 101.27 | - | - | Download CIF |
| MACE | P-1 (2) | 5.701 | 8.901 | 11.434 | 104.55 | 94.92 | 102.22 | -410.771 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 5.652 | 8.592 | 11.504 | 104.63 | 94.10 | 99.78 | -50652.313 kJ/mol | 2.03% | Download CIF |
| UMA Best | P-1 (2) | 5.881 | 9.107 | 11.608 | 104.28 | 92.99 | 101.28 | -407.476 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.687 | 8.899 | 11.451 | 104.63 | 94.95 | 102.22 | -410.765 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.654 | 8.555 | 11.443 | 104.06 | 93.92 | 99.06 | -50652.308 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.793 | 9.093 | 11.554 | 102.76 | 92.06 | 97.68 | -407.434 eV | 0.94% | 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.