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) | 11.580 | 12.522 | 14.316 | 90.00 | 115.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.345 | 12.080 | 14.044 | 90.00 | 115.41 | 90.00 | -1263.458 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 11.448 | 12.301 | 14.024 | 90.00 | 114.66 | 90.00 | -155914.855 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 11.585 | 12.525 | 14.318 | 90.00 | 115.41 | 90.00 | -1258.608 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.590 | 12.061 | 13.988 | 90.00 | 114.16 | 90.00 | -1263.343 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.577 | 12.091 | 14.137 | 90.00 | 113.66 | 90.00 | -155914.760 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.824 | 12.285 | 14.464 | 90.00 | 113.97 | 90.00 | -1258.415 eV | 0.97% | 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.