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 | P-1 (2) | 8.355 | 8.873 | 12.530 | 76.52 | 74.13 | 80.81 | - | - | Download CIF |
| MACE | P-1 (2) | 8.242 | 8.776 | 12.247 | 75.82 | 74.53 | 81.18 | -610.404 eV | 0.92% | Download CIF |
| MACE-OFF | P-1 (2) | 8.272 | 8.693 | 12.629 | 76.35 | 72.42 | 79.69 | -68609.061 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 8.361 | 8.876 | 12.535 | 76.47 | 74.09 | 80.80 | -607.923 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.777 | 8.971 | 12.602 | 95.97 | 107.56 | 102.16 | -609.966 eV | 8.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.774 | 8.955 | 12.532 | 94.87 | 107.93 | 102.34 | -68609.095 kJ/mol | 8.14% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.852 | 9.127 | 12.701 | 94.91 | 108.00 | 102.09 | -607.737 eV | 8.52% | 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.