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) | 9.784 | 19.184 | 7.254 | 90.00 | 110.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.582 | 18.785 | 7.153 | 90.00 | 108.64 | 90.00 | -886.287 eV | 1.06% | Download CIF |
| MACE-OFF | P21/c (14) | 9.531 | 18.608 | 6.951 | 90.00 | 109.77 | 90.00 | -99674.608 kJ/mol | 1.66% | Download CIF |
| UMA | P21/c (14) | 9.846 | 19.008 | 7.235 | 90.00 | 111.15 | 90.00 | -885.705 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.634 | 18.798 | 7.220 | 90.00 | 111.06 | 90.00 | -886.279 eV | 0.76% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.529 | 18.545 | 6.951 | 90.00 | 109.65 | 90.00 | -99674.624 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 9.773 | 19.074 | 7.193 | 90.00 | 109.53 | 90.00 | -885.705 eV | 0.31% | 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.