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) | 4.574 | 10.496 | 22.772 | 90.00 | 93.33 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.834 | 10.090 | 23.101 | 90.00 | 98.05 | 90.00 | -740.474 eV | 2.27% | Download CIF |
| MACE-OFF | P21/c (14) | 4.291 | 10.331 | 24.234 | 90.00 | 93.92 | 90.00 | -91046.334 kJ/mol | 2.42% | Download CIF |
| UMA Best | P21/c (14) | 4.606 | 10.585 | 22.950 | 90.00 | 93.77 | 90.00 | -737.809 eV | 0.43% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.715 | 10.141 | 23.695 | 90.00 | 99.34 | 90.00 | -740.505 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.236 | 10.372 | 24.514 | 90.00 | 94.85 | 90.00 | -91046.360 kJ/mol | 2.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.396 | 10.821 | 23.675 | 90.00 | 95.18 | 90.00 | -737.784 eV | 2.00% | 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.