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 (4) | 15.402 | 5.524 | 22.118 | 90.00 | 110.37 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 14.943 | 5.520 | 22.039 | 90.00 | 109.59 | 90.00 | -1014.832 eV | 0.64% | Download CIF |
| MACE-OFF | P21 (4) | 15.423 | 5.629 | 21.261 | 90.00 | 111.10 | 90.00 | -196028.967 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21 (4) | 15.420 | 5.537 | 22.156 | 90.00 | 110.35 | 90.00 | -1010.715 eV | 0.09% | Download CIF |
| GAFF+MACE | P21 (4) | 16.007 | 5.373 | 20.603 | 90.00 | 112.60 | 90.00 | -1015.207 eV | 2.46% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 16.171 | 5.248 | 21.527 | 90.00 | 112.05 | 90.00 | -196028.810 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21 (4) | 16.775 | 5.040 | 22.394 | 90.00 | 111.51 | 90.00 | -1010.319 eV | 3.26% | 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.