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) | 20.793 | 12.708 | 22.527 | 90.00 | 109.40 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.131 | 12.308 | 21.803 | 90.00 | 109.71 | 90.00 | -3609.446 eV | 1.62% | Download CIF |
| MACE-OFF | P21/c (14) | 20.300 | 12.621 | 22.178 | 90.00 | 109.61 | 90.00 | -377976.084 kJ/mol | 0.79% | Download CIF |
| UMA Best | P21/c (14) | 20.560 | 12.693 | 22.427 | 90.00 | 109.65 | 90.00 | -3587.656 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.240 | 12.466 | 20.530 | 90.00 | 109.74 | 90.00 | -3608.766 eV | 2.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 20.335 | 12.492 | 21.964 | 90.00 | 109.38 | 90.00 | -377976.179 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 21.861 | 12.660 | 20.459 | 90.00 | 109.79 | 90.00 | -3587.355 eV | 2.48% | 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.