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) | 8.739 | 12.847 | 13.572 | 84.37 | 74.31 | 89.56 | - | - | Download CIF |
| MACE | P-1 (2) | 8.774 | 12.839 | 13.284 | 94.85 | 106.50 | 90.08 | -978.120 eV | 4.43% | Download CIF |
| MACE-OFF | P-1 (2) | 8.402 | 12.480 | 13.276 | 93.69 | 106.13 | 92.19 | -107854.951 kJ/mol | 5.54% | Download CIF |
| UMA Best | P-1 (2) | 8.741 | 12.857 | 13.572 | 84.56 | 74.24 | 89.69 | -976.019 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.881 | 12.635 | 13.064 | 99.21 | 105.26 | 91.78 | -978.755 eV | 5.62% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.588 | 13.054 | 13.244 | 81.97 | 71.54 | 88.13 | -107854.564 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.011 | 13.207 | 13.374 | 81.08 | 70.74 | 86.40 | -975.662 eV | 2.16% | 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.