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) | 11.769 | 11.623 | 16.438 | 90.00 | 124.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.445 | 11.589 | 16.342 | 90.00 | 124.78 | 90.00 | -1271.530 eV | 0.62% | Download CIF |
| MACE-OFF | P21/c (14) | 11.505 | 11.319 | 16.157 | 90.00 | 124.25 | 90.00 | -143246.579 kJ/mol | 1.12% | Download CIF |
| UMA Best | P21/c (14) | 11.752 | 11.617 | 16.413 | 90.00 | 124.58 | 90.00 | -1266.050 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.325 | 11.654 | 16.293 | 90.00 | 123.97 | 90.00 | -1271.528 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.389 | 11.367 | 16.165 | 90.00 | 123.66 | 90.00 | -143246.576 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.573 | 11.744 | 16.282 | 90.00 | 123.85 | 90.00 | -1265.703 eV | 0.67% | 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.