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) | 5.356 | 6.688 | 16.988 | 90.00 | 101.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.629 | 5.972 | 15.737 | 90.00 | 99.46 | 90.00 | -351.263 eV | 4.03% | Download CIF |
| MACE-OFF | P21/c (14) | 5.250 | 6.140 | 14.110 | 90.00 | 103.25 | 90.00 | -55304.788 kJ/mol | 4.71% | Download CIF |
| UMA Best | P21/c (14) | 5.357 | 6.701 | 17.081 | 90.00 | 101.25 | 90.00 | -349.431 eV | 0.13% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.649 | 5.973 | 15.527 | 90.00 | 98.76 | 90.00 | -351.270 eV | 4.36% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.281 | 6.302 | 17.046 | 90.00 | 102.97 | 90.00 | -55657.175 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.339 | 6.735 | 17.117 | 90.00 | 101.55 | 90.00 | -349.423 eV | 0.32% | 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.