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 (4) | 10.955 | 6.839 | 11.313 | 90.00 | 94.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.802 | 6.789 | 11.181 | 90.00 | 93.77 | 90.00 | -543.214 eV | 0.58% | Download CIF |
| MACE-OFF | P21 (4) | 10.831 | 6.813 | 10.937 | 90.00 | 93.58 | 90.00 | -61454.622 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 10.961 | 6.844 | 11.312 | 90.00 | 94.14 | 90.00 | -541.530 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.896 | 6.698 | 11.106 | 90.00 | 95.76 | 90.00 | -543.186 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.839 | 6.677 | 11.109 | 90.00 | 95.23 | 90.00 | -61454.597 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21 (4) | 11.072 | 6.741 | 11.304 | 90.00 | 95.59 | 90.00 | -541.454 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.