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) | 9.943 | 10.447 | 8.886 | 90.00 | 101.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.501 | 9.952 | 8.767 | 90.00 | 99.90 | 90.00 | -605.608 eV | 1.93% | Download CIF |
| MACE-OFF | P21/c (14) | 9.908 | 10.104 | 8.584 | 90.00 | 103.06 | 90.00 | -82606.959 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 9.940 | 10.455 | 8.886 | 90.00 | 101.84 | 90.00 | -603.214 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.487 | 10.151 | 8.734 | 90.00 | 100.49 | 90.00 | -605.504 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.895 | 10.445 | 8.539 | 90.00 | 104.80 | 90.00 | -82606.841 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.023 | 10.481 | 8.886 | 90.00 | 104.88 | 90.00 | -603.135 eV | 0.48% | 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.