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) | 6.912 | 26.970 | 9.502 | 90.00 | 118.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.889 | 26.648 | 9.358 | 90.00 | 119.12 | 90.00 | -1069.853 eV | 0.60% | Download CIF |
| MACE-OFF | P21/c (14) | 6.812 | 26.228 | 9.215 | 90.00 | 116.81 | 90.00 | -128667.325 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21/c (14) | 6.874 | 26.806 | 9.441 | 90.00 | 118.41 | 90.00 | -1064.669 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.978 | 26.057 | 9.324 | 90.00 | 119.05 | 90.00 | -1069.868 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.855 | 25.940 | 9.296 | 90.00 | 117.38 | 90.00 | -128667.301 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.030 | 26.192 | 9.501 | 90.00 | 119.13 | 90.00 | -1064.553 eV | 0.85% | 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.