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) | 18.351 | 17.574 | 4.572 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 19.122 | 17.289 | 4.480 | 90.00 | 90.00 | 90.00 | -1037.411 eV | 1.31% | Download CIF |
| MACE-OFF | Pna21 (33) | 18.611 | 17.149 | 4.359 | 90.00 | 90.00 | 90.00 | -105931.773 kJ/mol | 1.42% | Download CIF |
| UMA Best | Pna21 (33) | 18.384 | 17.588 | 4.580 | 90.00 | 90.00 | 90.00 | -1033.434 eV | 0.07% | Download CIF |
| GAFF+MACE | Pna21 (33) | 18.784 | 17.027 | 4.584 | 90.00 | 90.00 | 90.00 | -1037.310 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 18.943 | 16.949 | 4.380 | 90.00 | 90.00 | 90.00 | -105931.664 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | Pna21 (33) | 18.319 | 17.316 | 4.717 | 90.00 | 90.00 | 90.00 | -1033.211 eV | 0.80% | 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.