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 | P-1 (2) | 7.623 | 10.565 | 13.118 | 103.34 | 95.03 | 108.22 | - | - | Download CIF |
| MACE | P-1 (2) | 7.542 | 10.370 | 12.905 | 101.98 | 94.21 | 108.67 | -639.075 eV | 1.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.508 | 10.347 | 12.796 | 103.37 | 94.95 | 108.02 | -71609.600 kJ/mol | 1.03% | Download CIF |
| UMA Best | P-1 (2) | 7.608 | 10.539 | 13.076 | 103.30 | 95.07 | 108.26 | -637.873 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.565 | 9.995 | 13.062 | 99.07 | 97.77 | 107.67 | -639.043 eV | 1.80% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.455 | 10.142 | 12.669 | 103.57 | 95.97 | 106.06 | -71609.596 kJ/mol | 1.92% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.527 | 10.589 | 12.940 | 100.64 | 99.94 | 107.64 | -637.812 eV | 1.23% | 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.