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) | 23.107 | 23.107 | 4.607 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 23.057 | 22.548 | 4.580 | 90.00 | 90.00 | 90.00 | -1576.441 eV | 0.54% | Download CIF |
| MACE-OFF | Pna21 (33) | 22.563 | 22.978 | 4.452 | 90.00 | 90.00 | 90.00 | -198756.519 kJ/mol | 1.05% | Download CIF |
| UMA Best | Pna21 (33) | 23.082 | 23.086 | 4.601 | 90.00 | 90.00 | 90.00 | -1571.242 eV | 0.06% | Download CIF |
| GAFF+MACE | Pna21 (33) | 22.891 | 21.853 | 4.716 | 90.00 | 90.00 | 90.00 | -1576.415 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | Pna21 (33) | 22.414 | 22.778 | 4.494 | 90.00 | 90.00 | 90.00 | -198756.563 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | Pna21 (33) | 22.532 | 22.911 | 4.588 | 90.00 | 90.00 | 90.00 | -1571.124 eV | 0.62% | 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.