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 | P1 (1) | 5.919 | 9.978 | 11.285 | 73.79 | 88.45 | 74.07 | - | - | Download CIF |
| MACE | P1 (1) | 5.779 | 9.984 | 11.027 | 106.21 | 90.10 | 104.00 | -416.197 eV | 6.71% | Download CIF |
| MACE-OFF | P1 (1) | 5.864 | 9.871 | 11.150 | 73.73 | 88.30 | 74.01 | -42770.581 kJ/mol | 0.56% | Download CIF |
| UMA Best | P1 (1) | 5.923 | 9.984 | 11.296 | 73.79 | 88.43 | 74.05 | -414.748 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 5.738 | 10.127 | 10.917 | 106.37 | 91.67 | 103.20 | -416.202 eV | 7.31% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.831 | 9.820 | 11.150 | 103.37 | 95.40 | 105.34 | -42770.543 kJ/mol | 6.99% | Download CIF |
| GAFF+UMA | P1 (1) | 5.915 | 9.983 | 11.275 | 103.48 | 95.23 | 105.66 | -414.710 eV | 6.34% | 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.