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) | 6.708 | 13.812 | 10.626 | 90.00 | 119.26 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.165 | 14.103 | 10.784 | 90.00 | 115.58 | 90.00 | -536.382 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 6.741 | 13.386 | 10.703 | 90.00 | 119.33 | 90.00 | -101775.630 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 6.767 | 14.166 | 10.696 | 90.00 | 119.04 | 90.00 | -534.565 eV | 0.70% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.240 | 15.461 | 10.219 | 90.00 | 121.23 | 90.00 | -536.483 eV | 3.97% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.672 | 14.757 | 9.978 | 90.00 | 121.59 | 90.00 | -101775.336 kJ/mol | 2.46% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.810 | 14.977 | 10.218 | 90.00 | 121.12 | 90.00 | -534.470 eV | 2.47% | 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.