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) | 7.084 | 7.092 | 13.409 | 93.05 | 92.72 | 101.93 | - | - | Download CIF |
| MACE | P-1 (2) | 6.768 | 7.171 | 13.121 | 91.78 | 93.25 | 102.00 | -437.319 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.754 | 6.931 | 13.090 | 84.90 | 89.98 | 76.48 | -45747.191 kJ/mol | 4.92% | Download CIF |
| UMA Best | P-1 (2) | 7.086 | 7.100 | 13.435 | 93.08 | 92.70 | 101.93 | -435.285 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.158 | 7.274 | 12.432 | 86.67 | 87.35 | 76.71 | -437.069 eV | 5.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.193 | 7.212 | 12.389 | 87.30 | 83.44 | 71.97 | -45747.115 kJ/mol | 5.97% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.464 | 7.500 | 12.587 | 84.73 | 89.03 | 73.43 | -435.022 eV | 6.62% | 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.