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) | 6.861 | 11.744 | 23.713 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 6.734 | 11.585 | 23.215 | 90.00 | 90.00 | 90.00 | -1298.209 eV | 0.89% | Download CIF |
| MACE-OFF | Pna21 (33) | 6.727 | 11.165 | 23.587 | 90.00 | 90.00 | 90.00 | -147386.482 kJ/mol | 1.24% | Download CIF |
| UMA Best | Pna21 (33) | 6.799 | 11.702 | 23.742 | 90.00 | 90.00 | 90.00 | -1290.542 eV | 0.23% | Download CIF |
| GAFF+MACE | Pna21 (33) | 6.726 | 11.620 | 23.170 | 90.00 | 90.00 | 90.00 | -1298.215 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 6.723 | 11.155 | 23.599 | 90.00 | 90.00 | 90.00 | -147386.487 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | Pna21 (33) | 6.754 | 11.701 | 23.655 | 90.00 | 90.00 | 90.00 | -1290.570 eV | 0.36% | 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.