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) | 12.582 | 9.387 | 7.356 | 90.00 | 91.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.628 | 9.712 | 7.415 | 90.00 | 95.72 | 90.00 | -568.924 eV | 2.32% | Download CIF |
| MACE-OFF | P21/c (14) | 12.862 | 8.969 | 6.726 | 90.00 | 92.09 | 90.00 | -77841.337 kJ/mol | 2.55% | Download CIF |
| UMA Best | P21/c (14) | 12.543 | 9.372 | 7.340 | 90.00 | 91.93 | 90.00 | -564.922 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.518 | 9.858 | 7.453 | 90.00 | 97.58 | 90.00 | -568.925 eV | 2.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.491 | 9.283 | 7.165 | 90.00 | 90.77 | 90.00 | -78412.558 kJ/mol | 0.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.499 | 9.352 | 7.304 | 90.00 | 91.85 | 90.00 | -564.910 eV | 0.30% | 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.