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) | 6.848 | 8.031 | 10.686 | 90.11 | 90.06 | 94.49 | - | - | Download CIF |
| MACE | P-1 (2) | 6.416 | 8.524 | 11.048 | 100.88 | 90.34 | 100.90 | -423.182 eV | 4.25% | Download CIF |
| MACE-OFF | P-1 (2) | 6.730 | 8.040 | 10.474 | 90.73 | 92.09 | 96.50 | -53607.202 kJ/mol | 1.07% | Download CIF |
| UMA Best | P-1 (2) | 6.858 | 8.075 | 10.718 | 89.85 | 89.82 | 85.68 | -422.034 eV | 1.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.058 | 8.245 | 10.036 | 91.80 | 93.38 | 90.07 | -422.922 eV | 2.85% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.120 | 7.998 | 9.806 | 88.73 | 88.01 | 86.02 | -53607.086 kJ/mol | 3.21% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.369 | 8.058 | 10.041 | 90.97 | 94.82 | 91.04 | -421.926 eV | 3.17% | 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.