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) | 5.458 | 11.002 | 26.329 | 90.00 | 96.19 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.368 | 10.848 | 25.994 | 90.00 | 97.42 | 90.00 | -1082.027 eV | 0.84% | Download CIF |
| MACE-OFF | P21/c (14) | 5.326 | 10.770 | 25.565 | 90.00 | 94.51 | 90.00 | -106218.874 kJ/mol | 1.40% | Download CIF |
| UMA Best | P21/c (14) | 5.460 | 11.007 | 26.339 | 90.00 | 96.17 | 90.00 | -1081.142 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.326 | 10.818 | 26.123 | 90.00 | 95.48 | 90.00 | -1081.582 eV | 0.88% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.310 | 10.935 | 25.575 | 90.00 | 92.46 | 90.00 | -106218.765 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.475 | 11.132 | 26.107 | 90.00 | 94.79 | 90.00 | -1081.057 eV | 0.52% | 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.