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 | Pbcn (60) | 5.448 | 12.758 | 19.720 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 5.571 | 12.229 | 19.728 | 90.00 | 90.00 | 90.00 | -873.575 eV | 1.07% | Download CIF |
| MACE-OFF | Pbcn (60) | 5.695 | 12.595 | 18.393 | 90.00 | 90.00 | 90.00 | -123438.251 kJ/mol | 2.09% | Download CIF |
| UMA Best | Pbcn (60) | 5.450 | 12.768 | 19.725 | 90.00 | 90.00 | 90.00 | -871.838 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.472 | 7.579 | 12.524 | 90.00 | 90.02 | 90.00 | -873.484 eV | 40.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.019 | 6.698 | 12.958 | 90.00 | 90.06 | 90.00 | -123438.008 kJ/mol | 42.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.555 | 6.025 | 12.996 | 90.00 | 90.00 | 90.00 | -871.846 eV | 51.52% | 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.