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 | Pna21 (33) | 7.991 | 26.326 | 6.588 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | Pna21 (33) | 7.992 | 26.315 | 6.586 | 90.00 | 90.00 | 90.00 | -981.006 eV | 0.01% | Download CIF |
| MACE-OFF | Pna21 (33) | 8.205 | 24.921 | 6.300 | 90.00 | 90.00 | 90.00 | -97781.407 kJ/mol | 2.06% | Download CIF |
| UMA | Pna21 (33) | 7.982 | 26.312 | 6.580 | 90.00 | 90.00 | 90.00 | -976.266 eV | 0.05% | Download CIF |
| GAFF+MACE | Pna21 (33) | 7.746 | 27.100 | 6.640 | 90.00 | 90.00 | 90.00 | -981.057 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 7.149 | 27.830 | 6.366 | 90.00 | 90.00 | 90.00 | -97781.386 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | Pna21 (33) | 7.527 | 27.125 | 6.564 | 90.00 | 90.00 | 90.00 | -976.252 eV | 1.53% | 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.