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) | 6.106 | 6.214 | 9.820 | 89.80 | 88.28 | 70.44 | - | - | Download CIF |
| MACE | P1 (1) | 5.963 | 6.114 | 9.834 | 91.06 | 90.31 | 109.03 | -220.984 eV | 4.56% | Download CIF |
| MACE-OFF | P1 (1) | 6.039 | 6.231 | 9.624 | 90.55 | 92.35 | 110.10 | -32057.689 kJ/mol | 4.68% | Download CIF |
| UMA Best | P1 (1) | 6.106 | 6.200 | 9.809 | 89.90 | 88.36 | 70.43 | -220.058 eV | 0.07% | Download CIF |
| GAFF+MACE | P1 (1) | 5.651 | 5.996 | 10.090 | 87.12 | 83.04 | 61.92 | -220.696 eV | 3.81% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 6.018 | 6.285 | 9.645 | 91.86 | 90.86 | 111.35 | -32057.679 kJ/mol | 4.95% | Download CIF |
| GAFF+UMA | P1 (1) | 5.942 | 6.115 | 10.214 | 84.82 | 83.61 | 66.98 | -219.989 eV | 2.59% | 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.