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) | 7.099 | 10.183 | 10.130 | 90.00 | 102.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.346 | 10.097 | 10.144 | 90.00 | 103.69 | 90.00 | -486.188 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.883 | 10.027 | 9.905 | 90.00 | 101.27 | 90.00 | -65952.132 kJ/mol | 1.24% | Download CIF |
| UMA Best | P21/c (14) | 7.091 | 10.143 | 9.954 | 90.00 | 102.19 | 90.00 | -484.822 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.415 | 10.097 | 10.073 | 90.00 | 103.40 | 90.00 | -486.189 eV | 1.07% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.903 | 10.030 | 9.879 | 90.00 | 100.68 | 90.00 | -65952.126 kJ/mol | 1.28% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.020 | 10.110 | 9.913 | 90.00 | 100.38 | 90.00 | -484.795 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.