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 | I41/a (88) | 19.840 | 19.840 | 8.732 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | I41/a (88) | 19.698 | 19.698 | 8.751 | 90.00 | 90.00 | 90.00 | -2387.023 eV | 0.27% | Download CIF |
| MACE-OFF | I41/a (88) | 19.567 | 19.567 | 8.405 | 90.00 | 90.00 | 90.00 | -306711.552 kJ/mol | 1.08% | Download CIF |
| UMA Best | I41/a (88) | 19.829 | 19.829 | 8.728 | 90.00 | 90.00 | 90.00 | -2374.511 eV | 0.03% | Download CIF |
| GAFF+MACE | I41/a (88) | 19.655 | 19.655 | 8.772 | 90.00 | 90.00 | 90.00 | -2387.162 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | I41/a (88) | 19.589 | 19.589 | 8.368 | 90.00 | 90.00 | 90.00 | -306711.550 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | I41/a (88) | 19.777 | 19.777 | 8.750 | 90.00 | 90.00 | 90.00 | -2374.184 eV | 0.14% | 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.