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) | 10.304 | 17.286 | 15.483 | 90.00 | 123.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.092 | 17.584 | 15.147 | 90.00 | 124.08 | 90.00 | -1507.137 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 10.218 | 17.018 | 15.225 | 90.00 | 123.78 | 90.00 | -162352.285 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 10.305 | 17.288 | 15.483 | 90.00 | 123.51 | 90.00 | -1498.513 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.213 | 18.067 | 15.076 | 90.00 | 125.67 | 90.00 | -1506.993 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.348 | 17.066 | 15.131 | 90.00 | 124.79 | 90.00 | -162352.289 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.428 | 17.409 | 15.161 | 90.00 | 123.97 | 90.00 | -1498.523 eV | 0.71% | 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.