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) | 9.185 | 15.138 | 19.954 | 90.00 | 101.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.002 | 14.996 | 19.759 | 90.00 | 101.61 | 90.00 | -1802.260 eV | 0.66% | Download CIF |
| MACE-OFF | P21/c (14) | 8.958 | 14.746 | 19.312 | 90.00 | 100.66 | 90.00 | -189408.372 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.106 | 15.086 | 19.714 | 90.00 | 100.80 | 90.00 | -1797.974 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.860 | 14.925 | 19.804 | 90.00 | 99.63 | 90.00 | -1802.281 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.938 | 14.296 | 19.552 | 90.00 | 99.75 | 90.00 | -189408.384 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.168 | 14.428 | 20.254 | 90.00 | 101.94 | 90.00 | -1797.675 eV | 1.08% | 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.