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) | 7.348 | 15.414 | 20.375 | 104.64 | 92.41 | 90.79 | - | - | Download CIF |
| MACE | P-1 (2) | 7.646 | 14.553 | 19.716 | 75.65 | 85.97 | 89.99 | -1464.564 eV | 5.50% | Download CIF |
| MACE-OFF | P-1 (2) | 7.123 | 15.096 | 20.130 | 104.40 | 93.03 | 90.76 | -130021.986 kJ/mol | 1.14% | Download CIF |
| UMA Best | P-1 (2) | 7.349 | 15.418 | 20.380 | 104.64 | 92.42 | 90.79 | -1459.329 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.641 | 14.534 | 19.709 | 75.79 | 85.96 | 89.99 | -1464.559 eV | 5.51% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.104 | 15.001 | 20.151 | 103.84 | 93.10 | 90.42 | -130021.984 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.278 | 15.120 | 20.427 | 103.70 | 92.79 | 90.48 | -1459.250 eV | 0.67% | 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.