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) | 9.856 | 9.736 | 23.622 | 90.00 | 97.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.828 | 9.715 | 23.574 | 90.00 | 97.29 | 90.00 | -1434.358 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 9.803 | 9.462 | 22.903 | 90.00 | 98.39 | 90.00 | -149620.547 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 9.860 | 9.738 | 23.626 | 90.00 | 97.39 | 90.00 | -1432.096 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.671 | 9.710 | 23.456 | 90.00 | 100.32 | 90.00 | -1433.380 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.419 | 10.039 | 22.265 | 90.00 | 99.70 | 90.00 | -149619.845 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.509 | 10.498 | 22.156 | 90.00 | 98.97 | 90.00 | -1431.477 eV | 3.07% | 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.