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) | 6.104 | 16.280 | 19.802 | 86.77 | 89.29 | 80.56 | - | - | Download CIF |
| MACE | P-1 (2) | 6.019 | 16.036 | 19.607 | 87.03 | 89.17 | 79.84 | -1298.754 eV | 0.75% | Download CIF |
| MACE-OFF | P-1 (2) | 6.135 | 16.027 | 18.769 | 85.31 | 88.76 | 80.02 | -143200.404 kJ/mol | 1.45% | Download CIF |
| UMA Best | P-1 (2) | 6.106 | 16.289 | 19.807 | 86.77 | 89.29 | 80.56 | -1294.561 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.035 | 15.903 | 19.550 | 90.00 | 90.00 | 100.75 | -1298.769 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.176 | 18.804 | 15.981 | 90.00 | 103.62 | 90.00 | -143200.360 kJ/mol | 8.50% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.260 | 15.925 | 19.229 | 90.00 | 90.00 | 99.03 | -1294.489 eV | 3.35% | 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.