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) | 6.530 | 15.217 | 16.460 | 90.00 | 111.86 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.132 | 15.278 | 16.009 | 90.00 | 108.86 | 90.00 | -1042.603 eV | 1.82% | Download CIF |
| MACE-OFF | P21/c (14) | 6.261 | 15.064 | 15.819 | 90.00 | 110.56 | 90.00 | -88080.106 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 6.464 | 15.174 | 16.324 | 90.00 | 111.64 | 90.00 | -1041.318 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.209 | 15.134 | 15.923 | 90.00 | 109.44 | 90.00 | -1042.258 eV | 1.68% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.270 | 14.771 | 15.823 | 90.00 | 110.27 | 90.00 | -88080.215 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.466 | 14.890 | 16.350 | 90.00 | 111.05 | 90.00 | -1041.292 eV | 0.71% | 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.