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) | 6.569 | 22.720 | 9.208 | 90.00 | 99.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.464 | 21.725 | 9.097 | 90.00 | 101.45 | 90.00 | -852.768 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 6.633 | 22.138 | 8.719 | 90.00 | 99.16 | 90.00 | -89604.343 kJ/mol | 1.54% | Download CIF |
| UMA Best | P21/c (14) | 6.557 | 22.693 | 9.184 | 90.00 | 99.86 | 90.00 | -848.794 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.499 | 21.640 | 9.126 | 90.00 | 102.20 | 90.00 | -852.749 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.576 | 22.505 | 8.713 | 90.00 | 100.43 | 90.00 | -89604.283 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.525 | 22.660 | 9.007 | 90.00 | 100.34 | 90.00 | -848.753 eV | 0.56% | 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.