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) | 11.643 | 22.489 | 11.644 | 90.00 | 93.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.609 | 21.967 | 11.587 | 90.00 | 94.07 | 90.00 | -2019.854 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.487 | 22.409 | 11.474 | 90.00 | 94.15 | 90.00 | -228854.862 kJ/mol | 0.56% | Download CIF |
| UMA Best | P21/c (14) | 11.645 | 22.495 | 11.646 | 90.00 | 93.81 | 90.00 | -2012.029 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.500 | 21.707 | 11.953 | 90.00 | 96.24 | 90.00 | -2019.821 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.271 | 22.433 | 11.752 | 90.00 | 96.03 | 90.00 | -228854.758 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.659 | 22.305 | 11.615 | 90.00 | 93.11 | 90.00 | -2011.898 eV | 0.27% | 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.