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) | 5.931 | 25.036 | 8.566 | 90.00 | 93.72 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.979 | 24.764 | 8.523 | 90.00 | 94.36 | 90.00 | -777.169 eV | 0.46% | Download CIF |
| MACE-OFF Best | P21/c (14) | 5.918 | 25.071 | 8.561 | 90.00 | 94.21 | 90.00 | -142659.179 kJ/mol | 0.12% | Download CIF |
| UMA | P21/c (14) | 5.979 | 25.069 | 8.767 | 90.00 | 93.15 | 90.00 | -776.905 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.994 | 24.678 | 8.502 | 90.00 | 94.38 | 90.00 | -777.157 eV | 0.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.028 | 24.392 | 8.277 | 90.00 | 95.51 | 90.00 | -142659.347 kJ/mol | 1.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.149 | 24.292 | 9.109 | 90.00 | 92.69 | 90.00 | -776.676 eV | 2.26% | 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.