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) | 17.587 | 12.142 | 6.676 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 16.497 | 12.239 | 6.400 | 90.00 | 90.00 | 90.00 | -942.031 eV | 1.86% | Download CIF |
| MACE-OFF | Pna21 (33) | 17.114 | 11.764 | 6.578 | 90.00 | 90.00 | 90.00 | -109724.772 kJ/mol | 1.21% | Download CIF |
| UMA Best | Pna21 (33) | 17.508 | 12.105 | 6.647 | 90.00 | 90.00 | 90.00 | -939.942 eV | 0.20% | Download CIF |
| GAFF+MACE | Pna21 (33) | 16.492 | 12.242 | 6.399 | 90.00 | 90.00 | 90.00 | -942.031 eV | 1.87% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 17.102 | 11.764 | 6.564 | 90.00 | 90.00 | 90.00 | -109724.769 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pna21 (33) | 17.424 | 12.132 | 6.604 | 90.00 | 90.00 | 90.00 | -939.938 eV | 0.35% | 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.