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) | 11.469 | 5.183 | 16.099 | 90.00 | 111.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.996 | 5.143 | 15.348 | 90.00 | 109.44 | 90.00 | -572.629 eV | 1.79% | Download CIF |
| MACE-OFF | P21/c (14) | 11.117 | 5.073 | 16.005 | 90.00 | 110.31 | 90.00 | -72083.442 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 11.473 | 5.183 | 16.107 | 90.00 | 111.52 | 90.00 | -572.449 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.798 | 5.229 | 15.569 | 90.00 | 109.86 | 90.00 | -572.371 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.070 | 5.044 | 16.022 | 90.00 | 110.58 | 90.00 | -72083.405 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.433 | 5.187 | 16.099 | 90.00 | 111.44 | 90.00 | -572.432 eV | 0.08% | 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.