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) | 13.392 | 20.346 | 7.944 | 90.00 | 93.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.179 | 19.650 | 7.661 | 90.00 | 94.95 | 90.00 | -1345.070 eV | 1.61% | Download CIF |
| MACE-OFF | P21/c (14) | 12.935 | 20.105 | 7.632 | 90.00 | 91.31 | 90.00 | -143484.140 kJ/mol | 1.58% | Download CIF |
| UMA | P21/c (14) | 13.224 | 20.148 | 7.738 | 90.00 | 91.76 | 90.00 | -1339.770 eV | 0.92% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.146 | 19.631 | 7.675 | 90.00 | 94.22 | 90.00 | -1345.082 eV | 1.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.966 | 20.225 | 7.613 | 90.00 | 90.19 | 90.00 | -143484.121 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.445 | 20.418 | 7.941 | 90.00 | 92.83 | 90.00 | -1339.261 eV | 0.15% | 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.