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) | 9.332 | 7.108 | 21.744 | 90.00 | 105.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.847 | 7.344 | 21.205 | 90.00 | 105.49 | 90.00 | -890.841 eV | 1.88% | Download CIF |
| MACE-OFF | P21/c (14) | 9.249 | 7.167 | 21.390 | 90.00 | 104.69 | 90.00 | -116832.979 kJ/mol | 0.68% | Download CIF |
| UMA Best | P21/c (14) | 9.385 | 7.323 | 21.775 | 90.00 | 105.65 | 90.00 | -887.950 eV | 0.65% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.788 | 7.507 | 21.073 | 90.00 | 98.42 | 90.00 | -890.501 eV | 3.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.169 | 7.599 | 20.685 | 90.00 | 99.42 | 90.00 | -116832.709 kJ/mol | 2.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.132 | 7.800 | 20.995 | 90.00 | 98.90 | 90.00 | -887.718 eV | 3.21% | 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.