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) | 7.584 | 7.934 | 23.543 | 90.00 | 92.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.414 | 8.111 | 22.121 | 90.00 | 92.94 | 90.00 | -936.009 eV | 1.75% | Download CIF |
| MACE-OFF | P21/c (14) | 7.229 | 7.906 | 22.906 | 90.00 | 93.82 | 90.00 | -107850.806 kJ/mol | 1.37% | Download CIF |
| UMA Best | P21/c (14) | 7.584 | 7.940 | 23.557 | 90.00 | 92.96 | 90.00 | -932.349 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.484 | 7.079 | 26.487 | 90.00 | 94.67 | 90.00 | -934.899 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.227 | 7.142 | 26.372 | 90.00 | 91.90 | 90.00 | -107850.515 kJ/mol | 4.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.610 | 7.164 | 26.351 | 90.00 | 92.66 | 90.00 | -931.993 eV | 3.69% | 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.