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 | Pc (7) | 6.354 | 5.020 | 24.418 | 90.00 | 104.91 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 6.335 | 5.005 | 24.377 | 90.00 | 104.98 | 90.00 | -515.191 eV | 0.13% | Download CIF |
| MACE-OFF | Pc (7) | 6.278 | 4.907 | 24.033 | 90.00 | 104.94 | 90.00 | -60163.404 kJ/mol | 0.84% | Download CIF |
| UMA Best | Pc (7) | 6.349 | 5.017 | 24.429 | 90.00 | 104.95 | 90.00 | -513.277 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 6.337 | 4.908 | 24.484 | 90.00 | 104.93 | 90.00 | -515.180 eV | 0.46% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 6.342 | 4.794 | 24.004 | 90.00 | 105.11 | 90.00 | -60163.413 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | Pc (7) | 6.391 | 4.907 | 24.248 | 90.00 | 104.93 | 90.00 | -513.246 eV | 0.59% | 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.