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) | 8.920 | 11.348 | 14.263 | 90.00 | 102.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.950 | 11.565 | 14.316 | 90.00 | 105.13 | 90.00 | -986.601 eV | 0.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.708 | 11.350 | 14.267 | 90.00 | 103.27 | 90.00 | -130573.853 kJ/mol | 0.47% | Download CIF |
| UMA Best | P21/c (14) | 8.934 | 11.465 | 14.412 | 90.00 | 102.62 | 90.00 | -983.372 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.042 | 11.320 | 14.405 | 90.00 | 104.57 | 90.00 | -986.707 eV | 0.63% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.725 | 11.376 | 14.243 | 90.00 | 107.68 | 90.00 | -130573.813 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.847 | 11.515 | 14.539 | 90.00 | 104.62 | 90.00 | -983.281 eV | 0.90% | 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.