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) | 7.650 | 9.622 | 11.174 | 65.32 | 70.40 | 87.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.551 | 9.736 | 11.161 | 114.18 | 107.74 | 92.50 | -482.066 eV | 8.90% | Download CIF |
| MACE-OFF | P-1 (2) | 7.529 | 9.543 | 11.126 | 65.25 | 70.29 | 87.26 | -62124.277 kJ/mol | 0.49% | Download CIF |
| UMA Best | P-1 (2) | 7.702 | 9.656 | 11.246 | 65.33 | 70.41 | 87.22 | -480.403 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.544 | 9.763 | 11.099 | 112.99 | 108.59 | 92.59 | -482.080 eV | 9.03% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.500 | 9.481 | 10.816 | 67.72 | 71.58 | 87.21 | -62124.290 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.716 | 9.615 | 11.092 | 67.09 | 70.83 | 86.73 | -480.374 eV | 0.53% | 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.