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) | 8.046 | 6.253 | 29.070 | 90.00 | 94.52 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.204 | 5.962 | 28.600 | 90.00 | 93.27 | 90.00 | -966.865 eV | 1.49% | Download CIF |
| MACE-OFF | P21/c (14) | 7.908 | 6.130 | 28.972 | 90.00 | 95.12 | 90.00 | -99916.141 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 8.052 | 6.257 | 29.099 | 90.00 | 94.55 | 90.00 | -962.937 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.144 | 5.979 | 28.640 | 90.00 | 92.15 | 90.00 | -966.893 eV | 1.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.879 | 6.136 | 29.038 | 90.00 | 93.94 | 90.00 | -99916.119 kJ/mol | 0.73% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.162 | 6.184 | 29.354 | 90.00 | 92.33 | 90.00 | -962.924 eV | 0.79% | 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.