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 | Cc (9) | 7.474 | 19.771 | 6.026 | 90.00 | 107.08 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.443 | 19.691 | 6.090 | 90.00 | 109.38 | 90.00 | -562.649 eV | 0.53% | Download CIF |
| MACE-OFF | Cc (9) | 7.495 | 19.862 | 6.058 | 90.00 | 107.43 | 90.00 | -76123.126 kJ/mol | 0.24% | Download CIF |
| UMA Best | Cc (9) | 7.488 | 19.822 | 6.041 | 90.00 | 107.19 | 90.00 | -561.495 eV | 0.13% | Download CIF |
| GAFF+MACE | Cc (9) | 7.404 | 19.239 | 6.404 | 90.00 | 110.82 | 90.00 | -562.612 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 7.588 | 19.051 | 6.405 | 90.00 | 109.87 | 90.00 | -76123.160 kJ/mol | 2.17% | Download CIF |
| GAFF+UMA | Cc (9) | 7.442 | 19.619 | 6.301 | 90.00 | 108.25 | 90.00 | -561.472 eV | 1.07% | 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.