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) | 8.531 | 11.129 | 12.048 | 90.00 | 110.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.618 | 11.246 | 11.938 | 90.00 | 109.43 | 90.00 | -747.538 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 8.442 | 10.981 | 12.031 | 90.00 | 110.15 | 90.00 | -95155.105 kJ/mol | 0.43% | Download CIF |
| UMA Best | P21/c (14) | 8.579 | 11.189 | 12.099 | 90.00 | 110.31 | 90.00 | -745.246 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.605 | 11.358 | 11.893 | 90.00 | 109.27 | 90.00 | -747.529 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.316 | 11.025 | 12.121 | 90.00 | 109.69 | 90.00 | -95155.114 kJ/mol | 0.74% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.406 | 11.398 | 12.207 | 90.00 | 110.72 | 90.00 | -745.225 eV | 0.90% | 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.