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) | 12.747 | 8.312 | 15.004 | 90.00 | 120.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.516 | 8.156 | 15.076 | 90.00 | 120.52 | 90.00 | -973.724 eV | 0.74% | Download CIF |
| MACE-OFF | P21/c (14) | 12.458 | 8.181 | 14.801 | 90.00 | 120.35 | 90.00 | -107989.416 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 12.754 | 8.316 | 15.012 | 90.00 | 120.02 | 90.00 | -968.382 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.433 | 8.111 | 15.137 | 90.00 | 120.32 | 90.00 | -973.668 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.449 | 8.238 | 14.876 | 90.00 | 121.27 | 90.00 | -107989.381 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.685 | 8.372 | 15.028 | 90.00 | 120.39 | 90.00 | -968.321 eV | 0.26% | 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.