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) | 7.460 | 8.609 | 18.302 | 77.02 | 85.05 | 89.89 | - | - | Download CIF |
| MACE | P-1 (2) | 7.196 | 8.534 | 17.808 | 100.58 | 93.12 | 92.33 | -747.259 eV | 4.34% | Download CIF |
| MACE-OFF | P-1 (2) | 7.337 | 8.450 | 18.031 | 103.34 | 94.46 | 90.43 | -87104.703 kJ/mol | 4.19% | Download CIF |
| UMA Best | P-1 (2) | 7.438 | 8.587 | 18.304 | 102.95 | 95.01 | 90.11 | -742.277 eV | 3.44% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.190 | 8.533 | 17.572 | 99.20 | 91.55 | 92.77 | -747.293 eV | 4.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.139 | 8.461 | 18.449 | 101.27 | 96.81 | 92.08 | -87104.617 kJ/mol | 4.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.240 | 8.539 | 18.913 | 102.39 | 97.35 | 92.75 | -742.302 eV | 4.94% | 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.