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) | 5.656 | 10.963 | 12.844 | 103.13 | 95.40 | 103.82 | - | - | Download CIF |
| MACE | P-1 (2) | 5.573 | 10.823 | 12.766 | 69.49 | 82.84 | 75.55 | -499.296 eV | 7.46% | Download CIF |
| MACE-OFF | P-1 (2) | 5.510 | 10.595 | 12.691 | 103.27 | 96.64 | 102.46 | -62189.077 kJ/mol | 1.44% | Download CIF |
| UMA Best | P-1 (2) | 5.629 | 10.888 | 12.793 | 103.11 | 95.52 | 103.59 | -494.562 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.561 | 10.874 | 12.871 | 68.78 | 82.83 | 75.34 | -499.293 eV | 7.43% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.345 | 10.718 | 12.719 | 103.87 | 97.94 | 100.27 | -62189.105 kJ/mol | 2.08% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.457 | 10.909 | 12.961 | 102.82 | 95.96 | 101.63 | -494.538 eV | 1.10% | 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.