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) | 13.333 | 10.154 | 9.597 | 90.00 | 102.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.936 | 10.284 | 9.317 | 90.00 | 102.96 | 90.00 | -837.326 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 13.019 | 10.031 | 9.341 | 90.00 | 103.38 | 90.00 | -111679.012 kJ/mol | 1.13% | Download CIF |
| UMA | P21/c (14) | 13.319 | 10.097 | 9.503 | 90.00 | 102.50 | 90.00 | -834.572 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.819 | 10.335 | 9.373 | 90.00 | 102.87 | 90.00 | -837.341 eV | 1.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.063 | 10.053 | 9.409 | 90.00 | 102.81 | 90.00 | -111678.956 kJ/mol | 0.87% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 13.296 | 10.142 | 9.522 | 90.00 | 102.23 | 90.00 | -834.461 eV | 0.21% | 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.