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) | 5.334 | 8.074 | 13.444 | 103.09 | 97.31 | 91.93 | - | - | Download CIF |
| MACE | P-1 (2) | 5.425 | 7.738 | 13.353 | 102.71 | 97.10 | 90.56 | -381.767 eV | 1.27% | Download CIF |
| MACE-OFF | P-1 (2) | 5.302 | 7.498 | 13.578 | 101.88 | 97.98 | 91.61 | -45559.796 kJ/mol | 1.66% | Download CIF |
| UMA Best | P-1 (2) | 5.300 | 8.039 | 13.403 | 102.89 | 97.34 | 91.94 | -380.479 eV | 0.25% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.489 | 7.602 | 13.301 | 102.10 | 97.21 | 90.46 | -381.772 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.315 | 7.485 | 13.556 | 101.59 | 98.04 | 91.60 | -45559.796 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.150 | 8.586 | 12.805 | 99.81 | 98.62 | 92.77 | -380.462 eV | 2.93% | 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.