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) | 8.826 | 11.559 | 16.365 | 90.00 | 101.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.184 | 11.095 | 17.566 | 90.00 | 106.03 | 90.00 | -1072.030 eV | 3.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.866 | 11.201 | 15.574 | 90.00 | 101.61 | 90.00 | -120432.597 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 8.826 | 11.397 | 16.284 | 90.00 | 101.33 | 90.00 | -1068.176 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.062 | 11.133 | 17.823 | 90.00 | 106.62 | 90.00 | -1072.029 eV | 4.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.479 | 11.025 | 16.720 | 90.00 | 103.62 | 90.00 | -120432.402 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.284 | 11.444 | 17.398 | 90.00 | 104.79 | 90.00 | -1068.051 eV | 2.56% | 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.