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 | P21/c (14) | 4.521 | 22.890 | 12.159 | 90.00 | 104.80 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.210 | 21.962 | 13.092 | 90.00 | 107.86 | 90.00 | -802.148 eV | 3.38% | Download CIF |
| MACE-OFF | P21/c (14) | 4.191 | 22.585 | 11.974 | 90.00 | 102.28 | 90.00 | -103476.271 kJ/mol | 1.93% | Download CIF |
| UMA Best | P21/c (14) | 4.518 | 22.877 | 12.148 | 90.00 | 104.66 | 90.00 | -799.910 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.209 | 21.885 | 13.140 | 90.00 | 108.00 | 90.00 | -802.152 eV | 3.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.199 | 22.606 | 11.990 | 90.00 | 102.46 | 90.00 | -103476.246 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.628 | 22.877 | 11.805 | 90.00 | 103.48 | 90.00 | -799.821 eV | 1.01% | 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.