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) | 6.153 | 7.550 | 13.683 | 100.80 | 102.68 | 91.74 | - | - | Download CIF |
| MACE | P-1 (2) | 6.096 | 7.527 | 13.435 | 100.57 | 102.43 | 92.99 | -402.075 eV | 0.67% | Download CIF |
| MACE-OFF | P-1 (2) | 5.983 | 7.298 | 13.069 | 97.67 | 102.52 | 90.54 | -48569.580 kJ/mol | 2.18% | Download CIF |
| UMA Best | P-1 (2) | 6.161 | 7.560 | 13.710 | 100.80 | 102.66 | 91.68 | -400.052 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.938 | 8.284 | 12.236 | 95.13 | 93.62 | 102.06 | -401.596 eV | 6.28% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.923 | 8.194 | 12.034 | 98.52 | 92.68 | 102.34 | -48569.386 kJ/mol | 6.17% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.997 | 8.794 | 12.241 | 96.56 | 91.67 | 100.88 | -399.750 eV | 7.18% | 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.