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) | 16.001 | 6.852 | 19.858 | 90.00 | 125.51 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 16.001 | 6.852 | 19.858 | 90.00 | 125.51 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 15.933 | 6.905 | 19.784 | 90.00 | 124.71 | 90.00 | -235909.031 kJ/mol | 0.34% | Download CIF |
| UMA | P21/c (14) | 16.346 | 7.003 | 20.331 | 90.00 | 125.64 | 90.00 | -1026.206 eV | 1.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.001 | 6.852 | 19.858 | 90.00 | 125.51 | 90.00 | - | 0.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.176 | 6.846 | 19.451 | 90.00 | 124.32 | 90.00 | -235908.878 kJ/mol | 0.65% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.957 | 6.817 | 20.321 | 90.00 | 125.92 | 90.00 | -1025.968 eV | 1.51% | 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.