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) | 10.767 | 9.788 | 17.871 | 90.00 | 107.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.611 | 9.727 | 16.997 | 90.00 | 106.12 | 90.00 | -1228.574 eV | 1.28% | Download CIF |
| MACE-OFF | P21/c (14) | 10.550 | 9.700 | 17.364 | 90.00 | 108.52 | 90.00 | -134899.380 kJ/mol | 1.06% | Download CIF |
| UMA | P21/c (14) | 10.765 | 9.774 | 17.643 | 90.00 | 107.90 | 90.00 | -1223.419 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.618 | 9.766 | 16.921 | 90.00 | 106.05 | 90.00 | -1228.590 eV | 1.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.567 | 9.706 | 17.409 | 90.00 | 109.09 | 90.00 | -134899.374 kJ/mol | 1.04% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 10.769 | 9.780 | 17.688 | 90.00 | 108.24 | 90.00 | -1223.351 eV | 0.27% | 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.