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 | P21/c (14) | 11.811 | 17.693 | 18.274 | 90.00 | 113.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.541 | 17.236 | 18.709 | 90.00 | 114.72 | 90.00 | -2402.424 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 11.539 | 17.292 | 17.873 | 90.00 | 112.51 | 90.00 | -254601.420 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 11.812 | 17.695 | 18.276 | 90.00 | 113.03 | 90.00 | -2390.362 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.448 | 17.257 | 18.709 | 90.00 | 114.15 | 90.00 | -2402.424 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.327 | 17.224 | 18.081 | 90.00 | 111.31 | 90.00 | -254601.402 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.564 | 17.538 | 18.474 | 90.00 | 111.84 | 90.00 | -2390.238 eV | 0.79% | 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.