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) | 12.439 | 17.198 | 7.145 | 90.00 | 99.11 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 12.439 | 17.198 | 7.145 | 90.00 | 99.11 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 12.423 | 17.347 | 6.892 | 90.00 | 97.30 | 90.00 | -131902.574 kJ/mol | 0.92% | Download CIF |
| UMA | P21/c (14) | 12.454 | 17.233 | 7.158 | 90.00 | 99.03 | 90.00 | -967.954 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.439 | 17.198 | 7.145 | 90.00 | 99.11 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.459 | 17.124 | 6.882 | 90.00 | 95.96 | 90.00 | -131902.565 kJ/mol | 1.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.442 | 16.771 | 7.556 | 90.00 | 98.79 | 90.00 | -967.787 eV | 1.41% | 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.