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) | 9.863 | 8.192 | 10.800 | 90.00 | 111.48 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.801 | 8.041 | 10.152 | 90.00 | 112.27 | 90.00 | -496.255 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 9.000 | 8.121 | 11.574 | 90.00 | 109.06 | 90.00 | -85786.211 kJ/mol | 3.02% | Download CIF |
| UMA Best | P21/c (14) | 10.002 | 8.228 | 10.902 | 90.00 | 111.20 | 90.00 | -494.597 eV | 0.49% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.703 | 7.957 | 7.511 | 90.00 | 96.87 | 90.00 | -495.371 eV | 15.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.280 | 8.120 | 8.563 | 90.00 | 107.25 | 90.00 | -85785.667 kJ/mol | 8.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.678 | 8.238 | 7.156 | 90.00 | 97.14 | 90.00 | -493.835 eV | 15.18% | 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.