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) | 12.143 | 12.655 | 5.391 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.936 | 12.656 | 5.276 | 90.00 | 90.00 | 90.00 | -593.541 eV | 0.64% | Download CIF |
| MACE-OFF | Pna21 (33) | 12.001 | 12.195 | 5.353 | 90.00 | 90.00 | 90.00 | -73549.801 kJ/mol | 0.92% | Download CIF |
| UMA Best | Pna21 (33) | 12.167 | 12.701 | 5.408 | 90.00 | 90.00 | 90.00 | -590.995 eV | 0.14% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.783 | 12.025 | 5.605 | 90.00 | 90.00 | 90.00 | -593.284 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.866 | 11.622 | 5.614 | 90.00 | 90.00 | 90.00 | -73549.773 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | Pna21 (33) | 12.080 | 12.542 | 5.525 | 90.00 | 90.00 | 90.00 | -590.947 eV | 0.65% | 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.