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) | 6.823 | 7.226 | 18.123 | 88.37 | 87.32 | 72.39 | - | - | Download CIF |
| MACE | P-1 (2) | 6.852 | 7.342 | 17.066 | 88.78 | 87.92 | 72.98 | -582.107 eV | 1.46% | Download CIF |
| MACE-OFF | P-1 (2) | 6.368 | 6.861 | 16.402 | 86.76 | 86.74 | 69.36 | -59703.697 kJ/mol | 4.02% | Download CIF |
| UMA Best | P-1 (2) | 6.818 | 7.221 | 18.104 | 88.38 | 87.31 | 72.40 | -579.491 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.766 | 7.332 | 17.466 | 86.92 | 87.07 | 73.19 | -582.046 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.648 | 7.085 | 17.707 | 85.98 | 86.27 | 71.80 | -60411.899 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.818 | 7.223 | 17.977 | 88.55 | 87.64 | 71.66 | -579.437 eV | 0.27% | 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.