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) | 7.642 | 12.925 | 15.807 | 90.00 | 108.63 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.390 | 12.831 | 15.137 | 90.00 | 108.21 | 90.00 | -985.500 eV | 1.42% | Download CIF |
| MACE-OFF | P21/c (14) | 7.134 | 12.418 | 15.568 | 90.00 | 108.10 | 90.00 | -106410.245 kJ/mol | 2.06% | Download CIF |
| UMA Best | P21/c (14) | 7.479 | 12.772 | 15.714 | 90.00 | 107.84 | 90.00 | -980.630 eV | 0.72% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.385 | 12.639 | 15.120 | 90.00 | 108.19 | 90.00 | -985.620 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.175 | 12.373 | 15.541 | 90.00 | 108.04 | 90.00 | -106410.238 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.427 | 12.887 | 15.612 | 90.00 | 107.61 | 90.00 | -980.483 eV | 0.82% | 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.