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) | 8.613 | 12.300 | 15.256 | 90.00 | 109.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.329 | 12.253 | 14.846 | 90.00 | 106.82 | 90.00 | -997.024 eV | 1.29% | Download CIF |
| MACE-OFF | P21/c (14) | 8.164 | 12.464 | 15.080 | 90.00 | 109.33 | 90.00 | -118465.144 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 8.383 | 12.415 | 15.254 | 90.00 | 109.35 | 90.00 | -993.328 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.169 | 12.501 | 14.332 | 90.00 | 103.48 | 90.00 | -997.044 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.094 | 12.493 | 14.801 | 90.00 | 106.70 | 90.00 | -118465.199 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.323 | 12.413 | 14.936 | 90.00 | 106.81 | 90.00 | -993.310 eV | 1.29% | 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.