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) | 9.039 | 10.699 | 11.005 | 93.45 | 90.87 | 109.15 | - | - | Download CIF |
| MACE | P-1 (2) | 9.008 | 10.680 | 10.909 | 92.88 | 90.89 | 109.32 | -667.049 eV | 0.30% | Download CIF |
| MACE-OFF | P-1 (2) | 8.746 | 10.455 | 10.870 | 92.20 | 92.40 | 108.78 | -80965.746 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 9.041 | 10.701 | 11.010 | 93.45 | 90.88 | 109.15 | -665.253 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.652 | 9.852 | 10.648 | 87.40 | 84.36 | 70.15 | -667.200 eV | 7.76% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.948 | 10.174 | 10.831 | 85.26 | 89.66 | 71.54 | -80965.669 kJ/mol | 5.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.229 | 10.274 | 11.019 | 93.65 | 90.18 | 109.20 | -665.206 eV | 1.12% | 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.