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) | 11.063 | 23.500 | 9.108 | 90.00 | 90.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.879 | 22.031 | 9.303 | 90.00 | 90.98 | 90.00 | -1475.811 eV | 1.70% | Download CIF |
| MACE-OFF | P21/c (14) | 11.129 | 21.588 | 9.217 | 90.00 | 90.11 | 90.00 | -190364.137 kJ/mol | 1.71% | Download CIF |
| UMA Best | P21/c (14) | 10.962 | 23.053 | 9.187 | 90.00 | 90.57 | 90.00 | -1471.241 eV | 0.63% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.899 | 22.077 | 9.234 | 90.00 | 90.44 | 90.00 | -1475.788 eV | 1.52% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.182 | 21.251 | 9.133 | 90.00 | 90.93 | 90.00 | -190364.356 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.070 | 22.434 | 9.083 | 90.00 | 90.98 | 90.00 | -1471.271 eV | 0.83% | 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.