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) | 4.770 | 10.502 | 11.287 | 104.93 | 96.33 | 100.03 | - | - | Download CIF |
| MACE | P-1 (2) | 4.793 | 10.492 | 11.292 | 105.57 | 94.89 | 99.90 | -356.009 eV | 0.31% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.771 | 10.504 | 11.298 | 105.01 | 96.29 | 100.10 | -52494.306 kJ/mol | 0.04% | Download CIF |
| UMA | P-1 (2) | 4.794 | 10.554 | 11.339 | 104.74 | 96.45 | 100.09 | -354.804 eV | 0.27% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.618 | 10.613 | 11.500 | 100.57 | 94.96 | 98.94 | -355.957 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.041 | 11.497 | 11.718 | 80.15 | 87.94 | 81.58 | -52494.129 kJ/mol | 9.54% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.195 | 11.451 | 12.172 | 81.78 | 85.30 | 79.91 | -354.602 eV | 9.85% | 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.