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) | 3.901 | 6.034 | 20.234 | 89.22 | 84.65 | 82.97 | - | - | Download CIF |
| MACE | P-1 (2) | 3.800 | 6.022 | 20.465 | 89.28 | 86.04 | 80.78 | -336.107 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 3.884 | 6.028 | 20.082 | 89.78 | 84.72 | 83.43 | -39323.746 kJ/mol | 0.32% | Download CIF |
| UMA Best | P-1 (2) | 3.934 | 6.048 | 20.297 | 89.27 | 84.70 | 82.73 | -335.751 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 3.753 | 6.106 | 20.725 | 89.31 | 87.46 | 79.40 | -336.121 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.041 | 6.074 | 19.096 | 92.30 | 91.06 | 97.80 | -39323.733 kJ/mol | 3.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.167 | 6.124 | 19.463 | 91.33 | 92.94 | 99.72 | -335.735 eV | 4.53% | 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.