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) | 6.117 | 10.123 | 19.696 | 90.00 | 106.73 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.825 | 9.814 | 19.679 | 90.00 | 107.07 | 90.00 | -759.739 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 5.931 | 9.830 | 19.127 | 90.00 | 105.47 | 90.00 | -79035.755 kJ/mol | 1.59% | Download CIF |
| UMA Best | P21/c (14) | 6.119 | 10.126 | 19.702 | 90.00 | 106.71 | 90.00 | -758.231 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.930 | 9.461 | 20.119 | 90.00 | 106.29 | 90.00 | -759.230 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.944 | 9.478 | 19.469 | 90.00 | 105.46 | 90.00 | -79035.704 kJ/mol | 1.84% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.167 | 9.596 | 20.098 | 90.00 | 106.88 | 90.00 | -758.123 eV | 1.36% | 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.