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 | C2 (5) | 29.005 | 4.788 | 6.358 | 90.00 | 99.14 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 28.352 | 4.731 | 6.120 | 90.00 | 96.04 | 90.00 | -559.693 eV | 1.48% | Download CIF |
| MACE-OFF | C2 (5) | 27.183 | 4.862 | 6.244 | 90.00 | 100.64 | 90.00 | -72298.249 kJ/mol | 1.74% | Download CIF |
| UMA Best | C2 (5) | 29.026 | 4.791 | 6.362 | 90.00 | 99.14 | 90.00 | -558.804 eV | 0.03% | Download CIF |
| GAFF+MACE | C2 (5) | 28.182 | 4.654 | 6.178 | 90.00 | 95.39 | 90.00 | -559.686 eV | 1.76% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 28.151 | 4.275 | 6.523 | 90.00 | 92.59 | 90.00 | -72298.313 kJ/mol | 3.31% | Download CIF |
| GAFF+UMA | P21 (4) | 6.364 | 4.683 | 28.521 | 90.00 | 95.35 | 90.00 | -558.814 eV | 71.82% | 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.