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) | 6.372 | 7.522 | 12.495 | 80.94 | 89.62 | 78.43 | - | - | Download CIF |
| MACE | P-1 (2) | 6.121 | 7.504 | 12.411 | 99.79 | 90.31 | 104.60 | -379.755 eV | 5.04% | Download CIF |
| MACE-OFF | P-1 (2) | 6.189 | 7.288 | 12.417 | 80.09 | 89.06 | 78.83 | -45346.956 kJ/mol | 1.27% | Download CIF |
| UMA Best | P-1 (2) | 6.374 | 7.530 | 12.524 | 80.86 | 89.60 | 78.47 | -377.657 eV | 0.07% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.321 | 7.561 | 12.071 | 78.58 | 89.88 | 76.22 | -379.691 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.505 | 7.303 | 12.166 | 73.95 | 89.48 | 72.96 | -45346.928 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.551 | 7.571 | 12.243 | 75.96 | 89.38 | 75.21 | -377.520 eV | 1.70% | 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.