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) | 7.687 | 8.756 | 18.174 | 90.00 | 104.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.342 | 8.696 | 16.413 | 90.00 | 107.00 | 90.00 | -816.724 eV | 2.67% | Download CIF |
| MACE-OFF | P21/c (14) | 7.428 | 8.547 | 17.241 | 90.00 | 104.82 | 90.00 | -93695.855 kJ/mol | 1.82% | Download CIF |
| UMA Best | P21/c (14) | 7.624 | 8.704 | 17.840 | 90.00 | 105.48 | 90.00 | -812.050 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.350 | 8.694 | 16.309 | 90.00 | 106.78 | 90.00 | -816.740 eV | 2.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.397 | 8.547 | 17.263 | 90.00 | 104.24 | 90.00 | -93695.849 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.529 | 8.675 | 17.868 | 90.00 | 103.95 | 90.00 | -812.052 eV | 0.87% | 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.