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) | 3.884 | 12.351 | 28.703 | 90.00 | 94.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.839 | 12.152 | 28.531 | 90.00 | 90.05 | 90.00 | -895.388 eV | 1.01% | Download CIF |
| MACE-OFF | P21/c (14) | 3.851 | 12.063 | 27.572 | 90.00 | 97.93 | 90.00 | -103695.625 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21/c (14) | 3.884 | 12.361 | 28.714 | 90.00 | 94.90 | 90.00 | -892.149 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.711 | 11.585 | 30.974 | 90.00 | 96.53 | 90.00 | -895.366 eV | 3.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.731 | 11.427 | 30.028 | 90.00 | 91.00 | 90.00 | -103695.649 kJ/mol | 3.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.851 | 12.011 | 29.752 | 90.00 | 91.11 | 90.00 | -892.111 eV | 1.56% | 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.