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) | 7.180 | 16.005 | 13.005 | 90.00 | 112.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.283 | 15.391 | 12.931 | 90.00 | 111.72 | 90.00 | -932.219 eV | 1.02% | Download CIF |
| MACE-OFF | P21/c (14) | 6.249 | 14.594 | 13.289 | 90.00 | 111.77 | 90.00 | -113252.610 kJ/mol | 4.03% | Download CIF |
| UMA Best | P21/c (14) | 7.207 | 15.900 | 13.037 | 90.00 | 110.79 | 90.00 | -929.141 eV | 0.34% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.176 | 15.275 | 13.058 | 90.00 | 111.25 | 90.00 | -932.226 eV | 0.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.074 | 15.493 | 13.375 | 90.00 | 115.49 | 90.00 | -114185.648 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.338 | 15.744 | 13.271 | 90.00 | 114.47 | 90.00 | -929.231 eV | 1.19% | 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.