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) | 15.359 | 12.119 | 8.524 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.339 | 11.729 | 8.173 | 90.00 | 90.00 | 90.00 | -1065.089 eV | 2.29% | Download CIF |
| MACE-OFF | Pna21 (33) | 15.207 | 11.646 | 8.481 | 90.00 | 90.00 | 90.00 | -144760.527 kJ/mol | 0.90% | Download CIF |
| UMA Best | Pna21 (33) | 15.365 | 12.118 | 8.528 | 90.00 | 90.00 | 90.00 | -1061.710 eV | 0.02% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.345 | 11.719 | 8.192 | 90.00 | 90.00 | 90.00 | -1065.085 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 15.024 | 11.618 | 8.531 | 90.00 | 90.00 | 90.00 | -144760.472 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | Pna21 (33) | 15.229 | 12.000 | 8.535 | 90.00 | 90.00 | 90.00 | -1061.605 eV | 0.33% | 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.