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 (4) | 6.632 | 7.094 | 10.426 | 90.00 | 108.23 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.587 | 6.984 | 10.002 | 90.00 | 108.35 | 90.00 | -326.758 eV | 1.06% | Download CIF |
| MACE-OFF | P21 (4) | 6.791 | 6.794 | 10.338 | 90.00 | 108.77 | 90.00 | -43364.972 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 6.649 | 7.120 | 10.450 | 90.00 | 108.20 | 90.00 | -325.151 eV | 0.15% | Download CIF |
| GAFF+MACE | P21 (4) | 6.654 | 6.951 | 9.987 | 90.00 | 108.56 | 90.00 | -326.755 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.822 | 6.793 | 10.284 | 90.00 | 108.69 | 90.00 | -43364.970 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 6.653 | 7.184 | 10.409 | 90.00 | 108.23 | 90.00 | -325.147 eV | 0.29% | 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.