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) | 8.743 | 10.648 | 14.495 | 96.12 | 99.56 | 104.53 | - | - | Download CIF |
| MACE | P-1 (2) | 9.066 | 10.487 | 14.286 | 98.83 | 99.43 | 102.49 | -863.218 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 8.612 | 10.602 | 14.141 | 95.52 | 99.90 | 104.31 | -98896.065 kJ/mol | 0.84% | Download CIF |
| UMA Best | P-1 (2) | 8.789 | 10.671 | 14.552 | 96.11 | 99.78 | 104.47 | -860.994 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.199 | 10.284 | 14.198 | 96.92 | 100.67 | 101.15 | -863.203 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.888 | 10.513 | 13.772 | 95.30 | 99.92 | 103.87 | -98896.054 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.306 | 10.286 | 14.172 | 93.60 | 100.03 | 103.42 | -860.894 eV | 2.39% | 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.