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 | P21/c (14) | 7.840 | 6.486 | 20.067 | 90.00 | 109.79 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.586 | 6.965 | 16.869 | 90.00 | 116.23 | 90.00 | -635.124 eV | 6.07% | Download CIF |
| MACE-OFF | P21/c (14) | 7.755 | 6.404 | 19.856 | 90.00 | 111.73 | 90.00 | -98412.018 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 7.899 | 6.543 | 20.156 | 90.00 | 109.87 | 90.00 | -635.247 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.707 | 6.955 | 18.599 | 90.00 | 109.93 | 90.00 | -634.942 eV | 2.72% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.877 | 6.414 | 19.646 | 90.00 | 112.72 | 90.00 | -98412.027 kJ/mol | 0.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.857 | 6.537 | 20.563 | 90.00 | 108.72 | 90.00 | -635.222 eV | 0.68% | 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.