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) | 7.523 | 25.031 | 6.960 | 90.00 | 100.08 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.938 | 25.010 | 7.549 | 90.00 | 99.59 | 90.00 | -920.028 eV | 2.77% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.362 | 24.979 | 6.945 | 90.00 | 100.11 | 90.00 | -109602.164 kJ/mol | 0.43% | Download CIF |
| UMA | P21/c (14) | 7.554 | 25.036 | 7.180 | 90.00 | 100.53 | 90.00 | -917.367 eV | 0.64% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.977 | 24.909 | 7.573 | 90.00 | 100.98 | 90.00 | -920.018 eV | 2.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.576 | 25.347 | 6.969 | 90.00 | 110.26 | 90.00 | -109602.058 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.705 | 25.414 | 7.117 | 90.00 | 105.31 | 90.00 | -917.232 eV | 1.52% | 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.