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) | 8.402 | 15.146 | 10.009 | 90.00 | 120.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.220 | 13.916 | 9.865 | 90.00 | 120.66 | 90.00 | -702.097 eV | 1.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.211 | 14.433 | 8.962 | 90.00 | 114.47 | 90.00 | -109075.648 kJ/mol | 3.46% | Download CIF |
| UMA Best | P21/c (14) | 8.464 | 15.234 | 10.080 | 90.00 | 120.76 | 90.00 | -699.376 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.276 | 13.750 | 9.869 | 90.00 | 120.58 | 90.00 | -702.265 eV | 2.03% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.091 | 14.839 | 9.564 | 90.00 | 118.00 | 90.00 | -109498.378 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.522 | 15.192 | 10.138 | 90.00 | 121.23 | 90.00 | -699.300 eV | 0.57% | 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.