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) | 8.696 | 8.943 | 12.098 | 83.93 | 71.22 | 76.94 | - | - | Download CIF |
| MACE | P-1 (2) | 8.514 | 8.912 | 12.012 | 84.38 | 71.19 | 76.83 | -623.811 eV | 0.58% | Download CIF |
| MACE-OFF Best | P-1 (2) | 8.696 | 8.943 | 12.098 | 83.93 | 71.22 | 76.94 | - | 0.00% | Download CIF |
| UMA | P-1 (2) | 8.734 | 8.991 | 12.170 | 84.03 | 71.24 | 76.97 | -621.419 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.103 | 8.830 | 12.425 | 86.44 | 71.00 | 80.03 | -623.784 eV | 2.34% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.035 | 8.831 | 12.420 | 86.15 | 71.26 | 79.90 | -70766.084 kJ/mol | 2.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.370 | 8.919 | 12.670 | 87.47 | 70.89 | 79.78 | -621.268 eV | 2.08% | 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.