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) | 7.880 | 16.417 | 11.107 | 90.00 | 131.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.435 | 16.145 | 10.441 | 90.00 | 128.84 | 90.00 | -695.192 eV | 2.50% | Download CIF |
| MACE-OFF | P21/c (14) | 7.683 | 15.726 | 10.618 | 90.00 | 131.57 | 90.00 | -54611.184 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 7.875 | 16.425 | 11.101 | 90.00 | 131.85 | 90.00 | -694.004 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.431 | 15.688 | 10.411 | 90.00 | 128.98 | 90.00 | -695.048 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.721 | 15.774 | 10.626 | 90.00 | 131.20 | 90.00 | -54611.165 kJ/mol | 1.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.769 | 16.010 | 10.780 | 90.00 | 131.19 | 90.00 | -694.039 eV | 1.20% | 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.