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) | 9.437 | 9.993 | 9.995 | 65.04 | 76.68 | 81.89 | - | - | Download CIF |
| MACE | P-1 (2) | 9.342 | 9.933 | 9.980 | 64.72 | 82.25 | 76.75 | -576.592 eV | 1.31% | Download CIF |
| MACE-OFF | P-1 (2) | 9.213 | 9.944 | 9.963 | 64.17 | 80.70 | 77.14 | -70587.611 kJ/mol | 1.42% | Download CIF |
| UMA Best | P-1 (2) | 9.457 | 10.010 | 10.014 | 64.98 | 76.68 | 81.80 | -574.060 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.373 | 9.409 | 10.382 | 63.83 | 85.83 | 74.85 | -576.748 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.211 | 9.871 | 9.966 | 63.56 | 81.43 | 76.46 | -70587.595 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.492 | 10.032 | 10.035 | 64.16 | 76.00 | 81.61 | -574.011 eV | 0.40% | 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.