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) | 11.865 | 6.532 | 16.459 | 90.00 | 97.45 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.084 | 6.462 | 16.559 | 90.00 | 104.09 | 90.00 | -867.704 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 11.431 | 6.369 | 15.702 | 90.00 | 99.62 | 90.00 | -92970.874 kJ/mol | 2.00% | Download CIF |
| UMA Best | P21/c (14) | 11.883 | 6.522 | 16.441 | 90.00 | 97.52 | 90.00 | -865.212 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.878 | 6.338 | 16.475 | 90.00 | 103.10 | 90.00 | -867.734 eV | 1.05% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.111 | 6.462 | 15.747 | 90.00 | 100.09 | 90.00 | -92970.926 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.342 | 6.601 | 16.467 | 90.00 | 98.39 | 90.00 | -865.269 eV | 1.00% | 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.