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) | 8.021 | 10.393 | 13.296 | 76.26 | 86.13 | 75.25 | - | - | Download CIF |
| MACE | P-1 (2) | 7.973 | 10.292 | 13.244 | 75.35 | 86.41 | 74.72 | -664.020 eV | 0.48% | Download CIF |
| MACE-OFF | P-1 (2) | 7.922 | 10.255 | 12.936 | 76.78 | 84.39 | 75.30 | -94486.314 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 8.025 | 10.396 | 13.303 | 76.24 | 86.10 | 75.26 | -662.466 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.153 | 10.086 | 13.504 | 72.54 | 88.39 | 75.46 | -664.083 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.979 | 9.940 | 13.186 | 76.22 | 86.54 | 77.52 | -94486.193 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.079 | 10.027 | 13.350 | 75.32 | 85.92 | 77.03 | -662.395 eV | 1.05% | 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.