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) | 15.851 | 16.272 | 23.024 | 90.00 | 121.12 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 15.853 | 16.285 | 23.039 | 90.00 | 121.12 | 90.00 | -3460.571 eV | 0.03% | Download CIF |
| MACE-OFF | P21/c (14) | 15.636 | 15.767 | 22.714 | 90.00 | 122.79 | 90.00 | -355304.032 kJ/mol | 1.12% | Download CIF |
| UMA | P21/c (14) | 15.803 | 16.161 | 23.057 | 90.00 | 121.63 | 90.00 | -3451.602 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.828 | 16.201 | 23.229 | 90.00 | 122.11 | 90.00 | -3460.143 eV | 0.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.762 | 15.621 | 22.847 | 90.00 | 122.51 | 90.00 | -355303.926 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.908 | 15.948 | 23.170 | 90.00 | 121.88 | 90.00 | -3451.595 eV | 0.57% | 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.