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) | 10.205 | 12.934 | 12.926 | 90.00 | 115.36 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 10.185 | 12.872 | 12.906 | 90.00 | 115.13 | 90.00 | -1015.036 eV | 0.16% | Download CIF |
| MACE-OFF | P21/c (14) | 9.693 | 12.706 | 12.806 | 90.00 | 116.09 | 90.00 | -112282.216 kJ/mol | 1.35% | Download CIF |
| UMA | P21/c (14) | 10.083 | 12.925 | 12.868 | 90.00 | 115.87 | 90.00 | -1010.468 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.781 | 12.573 | 12.746 | 90.00 | 106.79 | 90.00 | -1014.877 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.951 | 11.608 | 13.140 | 90.00 | 112.44 | 90.00 | -112282.083 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.062 | 11.903 | 13.227 | 90.00 | 111.17 | 90.00 | -1010.104 eV | 2.34% | 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.