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) | 7.088 | 9.887 | 11.419 | 89.76 | 73.24 | 69.09 | - | - | Download CIF |
| MACE | P-1 (2) | 7.646 | 8.954 | 11.196 | 76.18 | 73.86 | 70.36 | -461.301 eV | 4.64% | Download CIF |
| MACE-OFF | P-1 (2) | 6.919 | 9.853 | 11.303 | 79.76 | 74.25 | 71.66 | -67270.967 kJ/mol | 1.88% | Download CIF |
| UMA Best | P-1 (2) | 7.093 | 9.914 | 11.365 | 78.22 | 73.22 | 69.26 | -459.975 eV | 1.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.529 | 9.521 | 10.382 | 93.27 | 103.48 | 94.12 | -460.668 eV | 8.61% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.748 | 9.983 | 10.562 | 92.72 | 101.15 | 101.01 | -67270.955 kJ/mol | 8.02% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.052 | 10.264 | 10.863 | 87.14 | 77.79 | 79.81 | -459.482 eV | 3.19% | 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.