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) | 6.531 | 10.747 | 15.851 | 90.00 | 93.54 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 7.130 | 10.435 | 14.990 | 90.00 | 101.14 | 90.00 | -728.236 eV | 3.62% | Download CIF |
| MACE-OFF | Cc (9) | 6.466 | 10.441 | 15.232 | 90.00 | 91.73 | 90.00 | -80631.983 kJ/mol | 1.46% | Download CIF |
| UMA Best | Cc (9) | 6.534 | 10.757 | 15.857 | 90.00 | 93.51 | 90.00 | -725.422 eV | 0.03% | Download CIF |
| GAFF+MACE | Cc (9) | 6.938 | 10.819 | 14.930 | 90.00 | 100.99 | 90.00 | -728.041 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 6.675 | 10.505 | 14.902 | 90.00 | 95.47 | 90.00 | -80631.825 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | Cc (9) | 6.723 | 11.019 | 15.575 | 90.00 | 97.38 | 90.00 | -725.320 eV | 1.56% | 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.