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) | 10.317 | 18.455 | 11.960 | 90.00 | 111.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.035 | 18.229 | 11.712 | 90.00 | 109.22 | 90.00 | -1406.678 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 10.073 | 18.214 | 11.824 | 90.00 | 111.27 | 90.00 | -176570.406 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 10.319 | 18.460 | 11.961 | 90.00 | 111.00 | 90.00 | -1400.996 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.068 | 17.709 | 11.921 | 90.00 | 107.93 | 90.00 | -1406.716 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.045 | 17.781 | 12.047 | 90.00 | 110.81 | 90.00 | -176570.343 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.441 | 17.975 | 12.010 | 90.00 | 109.93 | 90.00 | -1400.798 eV | 0.80% | 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.