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) | 13.195 | 8.005 | 19.650 | 90.00 | 112.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.231 | 8.204 | 19.052 | 90.00 | 110.80 | 90.00 | -1269.322 eV | 2.26% | Download CIF |
| MACE-OFF | P21/c (14) | 12.974 | 7.821 | 19.131 | 90.00 | 111.73 | 90.00 | -145523.431 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 13.196 | 8.006 | 19.652 | 90.00 | 112.05 | 90.00 | -1258.208 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.084 | 8.563 | 18.778 | 90.00 | 114.00 | 90.00 | -1269.290 eV | 3.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.794 | 8.145 | 18.697 | 90.00 | 112.94 | 90.00 | -145523.457 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.703 | 8.635 | 19.100 | 90.00 | 114.62 | 90.00 | -1257.831 eV | 2.64% | 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.