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) | 15.080 | 6.034 | 16.818 | 90.00 | 104.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.590 | 6.066 | 16.332 | 90.00 | 99.95 | 90.00 | -1017.411 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 15.087 | 5.760 | 16.093 | 90.00 | 104.18 | 90.00 | -114014.200 kJ/mol | 1.49% | Download CIF |
| UMA Best | P21/c (14) | 15.086 | 6.035 | 16.817 | 90.00 | 104.13 | 90.00 | -1012.872 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.621 | 6.127 | 16.069 | 90.00 | 99.48 | 90.00 | -1017.412 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.173 | 5.782 | 15.878 | 90.00 | 104.25 | 90.00 | -114014.198 kJ/mol | 1.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.089 | 5.994 | 16.468 | 90.00 | 103.60 | 90.00 | -1012.831 eV | 0.52% | 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.