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) | 7.356 | 6.447 | 27.162 | 90.00 | 104.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.914 | 6.445 | 26.820 | 90.00 | 104.50 | 90.00 | -821.352 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 7.011 | 6.258 | 26.999 | 90.00 | 104.32 | 90.00 | -95391.927 kJ/mol | 1.39% | Download CIF |
| UMA Best | P21/c (14) | 7.374 | 6.409 | 27.186 | 90.00 | 104.27 | 90.00 | -818.484 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.916 | 6.422 | 26.917 | 90.00 | 104.51 | 90.00 | -821.331 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.932 | 6.342 | 26.870 | 90.00 | 102.51 | 90.00 | -95391.833 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.298 | 6.516 | 27.313 | 90.00 | 103.74 | 90.00 | -818.361 eV | 0.47% | 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.