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) | 11.720 | 11.071 | 20.346 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 10.983 | 10.842 | 19.599 | 90.00 | 90.00 | 90.00 | -1700.524 eV | 2.00% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.137 | 10.954 | 19.475 | 90.00 | 90.00 | 90.00 | -191539.502 kJ/mol | 1.72% | Download CIF |
| UMA Best | Pna21 (33) | 11.570 | 11.010 | 20.434 | 90.00 | 90.00 | 90.00 | -1692.681 eV | 0.38% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.099 | 10.793 | 19.268 | 90.00 | 90.00 | 90.00 | -1700.347 eV | 2.18% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 11.100 | 10.901 | 19.537 | 90.00 | 90.00 | 90.00 | -191539.476 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.337 | 11.039 | 19.940 | 90.00 | 90.00 | 90.00 | -1692.787 eV | 0.93% | 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.