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) | 10.377 | 10.270 | 17.848 | 90.00 | 106.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.392 | 9.592 | 17.848 | 90.00 | 108.37 | 90.00 | -1162.181 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 9.969 | 10.436 | 17.242 | 90.00 | 108.35 | 90.00 | -136914.494 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21/c (14) | 10.334 | 10.268 | 17.807 | 90.00 | 106.45 | 90.00 | -1155.665 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.360 | 9.579 | 17.876 | 90.00 | 108.52 | 90.00 | -1162.181 eV | 1.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.303 | 9.904 | 17.491 | 90.00 | 109.86 | 90.00 | -136914.297 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.675 | 9.947 | 17.823 | 90.00 | 109.50 | 90.00 | -1155.531 eV | 1.32% | 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.