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 | P-1 (2) | 6.723 | 10.720 | 17.376 | 88.56 | 88.35 | 73.26 | - | - | Download CIF |
| MACE Best | P-1 (2) | 6.723 | 10.720 | 17.376 | 88.56 | 88.35 | 73.26 | - | 0.00% | Download CIF |
| MACE-OFF | P-1 (2) | 6.766 | 10.559 | 17.055 | 87.73 | 88.54 | 75.36 | -145197.828 kJ/mol | 0.95% | Download CIF |
| UMA | P-1 (2) | 6.828 | 10.862 | 17.597 | 88.46 | 88.21 | 73.29 | -723.610 eV | 0.72% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.723 | 10.720 | 17.376 | 88.56 | 88.35 | 73.26 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.894 | 10.414 | 16.854 | 87.51 | 89.33 | 75.17 | -145197.721 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.004 | 10.800 | 17.282 | 89.36 | 89.09 | 72.90 | -723.513 eV | 1.09% | 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.