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) | 8.100 | 9.554 | 20.449 | 90.00 | 98.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.266 | 9.505 | 20.000 | 90.00 | 98.86 | 90.00 | -1058.727 eV | 0.85% | Download CIF |
| MACE-OFF | P21/c (14) | 9.205 | 8.579 | 16.489 | 90.00 | 96.61 | 90.00 | -118901.608 kJ/mol | 7.36% | Download CIF |
| UMA Best | P21/c (14) | 8.102 | 9.560 | 20.454 | 90.00 | 98.33 | 90.00 | -1054.975 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.782 | 9.538 | 18.554 | 90.00 | 97.38 | 90.00 | -1058.817 eV | 3.06% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.687 | 9.364 | 20.205 | 90.00 | 96.13 | 90.00 | -120035.893 kJ/mol | 1.58% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.099 | 9.566 | 20.516 | 90.00 | 98.38 | 90.00 | -1054.871 eV | 0.09% | 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.