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) | 10.520 | 13.441 | 17.116 | 90.00 | 122.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.397 | 13.165 | 16.142 | 90.00 | 122.96 | 90.00 | -1385.157 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 10.342 | 13.116 | 16.712 | 90.00 | 122.51 | 90.00 | -145316.804 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 10.529 | 13.406 | 17.048 | 90.00 | 122.57 | 90.00 | -1379.489 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.445 | 13.106 | 16.245 | 90.00 | 123.58 | 90.00 | -1385.118 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.624 | 13.207 | 16.698 | 90.00 | 124.31 | 90.00 | -145316.677 kJ/mol | 1.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.760 | 13.271 | 16.888 | 90.00 | 124.61 | 90.00 | -1379.435 eV | 1.02% | 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.