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) | 3.838 | 17.439 | 11.783 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.837 | 16.988 | 11.743 | 90.00 | 90.42 | 90.00 | -524.747 eV | 0.52% | Download CIF |
| MACE-OFF | P21/c (14) | 3.759 | 17.467 | 11.591 | 90.00 | 92.15 | 90.00 | -72390.841 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 3.822 | 17.370 | 11.729 | 90.00 | 90.31 | 90.00 | -523.403 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.849 | 16.982 | 11.707 | 90.00 | 90.62 | 90.00 | -524.722 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.756 | 17.534 | 11.516 | 90.00 | 93.12 | 90.00 | -72390.819 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.819 | 17.453 | 11.671 | 90.00 | 91.80 | 90.00 | -523.377 eV | 0.41% | 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.