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) | 11.613 | 9.164 | 11.140 | 90.00 | 117.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.661 | 8.256 | 12.030 | 90.00 | 115.69 | 90.00 | -745.148 eV | 3.21% | Download CIF |
| MACE-OFF | P21/c (14) | 11.149 | 9.043 | 10.444 | 90.00 | 114.82 | 90.00 | -76736.597 kJ/mol | 2.16% | Download CIF |
| UMA Best | P21/c (14) | 11.622 | 9.165 | 11.142 | 90.00 | 117.38 | 90.00 | -742.865 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.550 | 8.547 | 11.632 | 90.00 | 117.33 | 90.00 | -744.929 eV | 1.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.978 | 9.323 | 10.292 | 90.00 | 114.23 | 90.00 | -76736.504 kJ/mol | 2.76% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.211 | 9.584 | 10.681 | 90.00 | 115.90 | 90.00 | -742.775 eV | 2.16% | 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.