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) | 6.407 | 7.462 | 17.148 | 79.39 | 82.09 | 85.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.276 | 7.376 | 17.166 | 80.47 | 82.65 | 85.67 | -531.927 eV | 0.72% | Download CIF |
| MACE-OFF | P-1 (2) | 6.225 | 7.015 | 16.523 | 81.93 | 84.24 | 85.65 | -53981.830 kJ/mol | 2.53% | Download CIF |
| UMA Best | P-1 (2) | 6.409 | 7.458 | 17.157 | 79.47 | 82.13 | 85.50 | -530.875 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.505 | 7.004 | 17.716 | 96.63 | 95.35 | 91.35 | -531.745 eV | 5.20% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.383 | 6.675 | 17.213 | 97.86 | 95.03 | 90.87 | -53981.696 kJ/mol | 5.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.431 | 7.064 | 17.408 | 96.87 | 95.51 | 91.35 | -530.685 eV | 4.61% | 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.