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 | Pnc2 (30) | 6.857 | 16.734 | 7.414 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnc2 (30) | 6.686 | 16.538 | 7.379 | 90.00 | 90.00 | 90.00 | -588.231 eV | 0.69% | Download CIF |
| MACE-OFF | Pnc2 (30) | 6.847 | 16.748 | 7.231 | 90.00 | 90.00 | 90.00 | -74382.041 kJ/mol | 0.45% | Download CIF |
| UMA Best | Pnc2 (30) | 6.818 | 16.711 | 7.392 | 90.00 | 90.00 | 90.00 | -585.484 eV | 0.16% | Download CIF |
| GAFF+MACE | Pnc2 (30) | 6.634 | 16.572 | 7.435 | 90.00 | 90.00 | 90.00 | -588.236 eV | 0.75% | Download CIF |
| GAFF+MACE-OFF | Pnc2 (30) | 6.776 | 16.979 | 7.152 | 90.00 | 90.00 | 90.00 | -74382.020 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | Pnc2 (30) | 6.769 | 16.939 | 7.176 | 90.00 | 90.00 | 90.00 | -585.408 eV | 0.95% | 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.